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

• ChemBase编号: 840450
• 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)NC2CCCCCC2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NC1CCCCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H47ClN4O2/c1-40-32-14-7-6-13-31(32)38-21-19-37(20-22-38)30-17-18-36(24-26-9-8-10-28(34)23-26)25-27(30)15-16-33(39)35-29-11-4-2-3-5-12-29/h6-10,13-14,23,27,29-30H,2-5,11-12,15-22,24-25H2,1H3,(H,35,39)/t27-,30+/m0/s1
• InChIKey: PLJYLPMXUHKYDP-BHBYDHKZSA-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-cycloheptylpropanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-cycloheptylpropanamide
• 别名: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-cycloheptylpropanamide

理论计算性质

JChem

• Acid pKa: 15.589588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8531094
• LogD (pH = 7.4): 4.3860683
• Log P: 5.8348536
• 摩尔折射率: 165.4863 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: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.18
• LOG S: -6.27
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8