N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 560750
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(c1cnc(cc1)C)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccc(nc1)C)C
• InChI: InChI=1S/C23H31N3O2/c1-18-6-9-21(15-24-18)23(27)25(2)16-20-5-4-13-26(17-20)14-12-19-7-10-22(28-3)11-8-19/h6-11,15,20H,4-5,12-14,16-17H2,1-3H3
• InChIKey: XSQADZNWZXWAPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,6-dimethylpyridine-3-carboxamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,6-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7043268
• LogD (pH = 7.4): 0.86580884
• Log P: 2.5693626
• 摩尔折射率: 113.3655 cm^3
• 极化性: 43.437374 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6