N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase编号: 623802
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N(C(=O)C1CCN(CC1)CCO)C(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-16-5-6-19(14-17(16)2)21(20-4-3-9-23-15-20)24-22(27)18-7-10-25(11-8-18)12-13-26/h3-6,9,14-15,18,21,26H,7-8,10-13H2,1-2H3,(H,24,27)
• InChIKey: KPMIJEBNRKXZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
• 别名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.297519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8059897
• LogD (pH = 7.4): 0.95176595
• Log P: 2.3077953
• 摩尔折射率: 108.2021 cm^3
• 极化性: 41.74693 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -2.49
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6