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

• ChemBase编号: 577144
• 分子式: C33H47ClN4O2
• 平均质量: 567.20488
• 单一同位素质量: 566.33875444
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NCC2CCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCC1CCCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H47ClN4O2/c1-40-32-13-6-5-12-31(32)38-20-18-37(19-21-38)30-16-17-36(24-27-10-7-11-29(34)22-27)25-28(30)14-15-33(39)35-23-26-8-3-2-4-9-26/h5-7,10-13,22,26,28,30H,2-4,8-9,14-21,23-25H2,1H3,(H,35,39)/t28-,30+/m0/s1
• InChIKey: DCVMXIWTODDQST-MFMCTBQISA-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-(cyclohexylmethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(cyclohexylmethyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(cyclohexylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.700154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7235535
• LogD (pH = 7.4): 4.256512
• Log P: 5.705298
• 摩尔折射率: 165.6161 cm^3
• 极化性: 64.35257 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.24
• LOG S: -6.31
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9