N-[(3-chloro-2-methylphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 662590
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: C1(C(=O)NCc2c(c(Cl)ccc2)C)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCc1cccc(c1C)Cl
• InChI: InChI=1S/C15H21ClN2O2/c1-11-12(4-3-5-13(11)16)10-17-14(19)15(20)6-8-18(2)9-7-15/h3-5,20H,6-10H2,1-2H3,(H,17,19)
• InChIKey: NQODXUFXAJLVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-2-methylphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(3-chloro-2-methylphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-(3-chloro-2-methylbenzyl)-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.666103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.29563
• LogD (pH = 7.4): 0.47197545
• Log P: 1.4730321
• 摩尔折射率: 81.0143 cm^3
• 极化性: 31.32092 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3