N-[(2-chlorophenyl)methyl]-3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]propanamide

• ChemBase编号: 419955
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: [C@]1([C@@H](CN(CC1)CCC(=O)NCc1c(Cl)cccc1)C)(C1CCC1)O
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C20H29ClN2O2/c1-15-14-23(12-10-20(15,25)17-6-4-7-17)11-9-19(24)22-13-16-5-2-3-8-18(16)21/h2-3,5,8,15,17,25H,4,6-7,9-14H2,1H3,(H,22,24)/t15-,20+/m1/s1
• InChIKey: QFPSRFBUQGQTMN-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.208343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.72987026
• LogD (pH = 7.4): 0.69616765
• Log P: 2.5967145
• 摩尔折射率: 101.4817 cm^3
• 极化性: 39.870853 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6