N-[(3-chlorophenyl)methyl]-3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]propanamide

• ChemBase编号: 654413
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: C1([C@](CCN(C1)CCC(=O)NCc1cc(Cl)ccc1)(O)C)(C)C
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H27ClN2O2/c1-17(2)13-21(10-8-18(17,3)23)9-7-16(22)20-12-14-5-4-6-15(19)11-14/h4-6,11,23H,7-10,12-13H2,1-3H3,(H,20,22)/t18-/m0/s1
• InChIKey: HXAFVPXOQVQCKT-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0792874
• LogD (pH = 7.4): 0.39314717
• Log P: 2.2207282
• 摩尔折射率: 94.0302 cm^3
• 极化性: 36.9129 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.79
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5