N-[(3-chlorophenyl)methyl]-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide

• ChemBase编号: 601485
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: C1(CN(CCC(=O)NCc2cc(Cl)ccc2)CCC1)(CC1CC1)CO
• Canonical SMILES: OCC1(CCCN(C1)CCC(=O)NCc1cccc(c1)Cl)CC1CC1
• InChI: InChI=1S/C20H29ClN2O2/c21-18-4-1-3-17(11-18)13-22-19(25)7-10-23-9-2-8-20(14-23,15-24)12-16-5-6-16/h1,3-4,11,16,24H,2,5-10,12-15H2,(H,22,25)
• InChIKey: LUFBKJVVZBAPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.789928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67085123
• LogD (pH = 7.4): 0.7148898
• Log P: 2.675416
• 摩尔折射率: 101.6432 cm^3
• 极化性: 39.866875 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8