N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 683596
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1ccncc1
• Canonical SMILES: CN(CCN(C(=O)c1ccncc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H31FN4O/c1-26(2)14-15-28(23(29)20-9-11-25-12-10-20)17-19-6-5-13-27(16-19)18-21-7-3-4-8-22(21)24/h3-4,7-12,19H,5-6,13-18H2,1-2H3
• InChIKey: LTFVQNBSABDWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8769035
• LogD (pH = 7.4): 0.6475621
• Log P: 2.468349
• 摩尔折射率: 115.7913 cm^3
• 极化性: 44.08442 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.51
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8