3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide

• ChemBase编号: 387511
• 分子式: C33H50ClN5O2
• 平均质量: 584.2354
• 单一同位素质量: 583.36530355
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NCC(CN(C)C)(C)C)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCC(CN(C)C)(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H50ClN5O2/c1-33(2,25-36(3)4)24-35-32(40)14-13-27-23-37(22-26-9-8-10-28(34)21-26)16-15-29(27)38-17-19-39(20-18-38)30-11-6-7-12-31(30)41-5/h6-12,21,27,29H,13-20,22-25H2,1-5H3,(H,35,40)/t27-,29+/m0/s1
• InChIKey: YBKJZLHIGJFIII-LMSSTIIKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide
• 别名: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.75665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6714113
• LogD (pH = 7.4): 1.2791137
• Log P: 4.641294
• 摩尔折射率: 171.5149 cm^3
• 极化性: 66.609886 Å^3
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.8
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 10