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

• ChemBase编号: 444082
• 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)c1cnccc1
• Canonical SMILES: CN(CCN(C(=O)c1cccnc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H31FN4O/c1-26(2)13-14-28(23(29)20-9-5-11-25-15-20)17-19-7-6-12-27(16-19)18-21-8-3-4-10-22(21)24/h3-5,8-11,15,19H,6-7,12-14,16-18H2,1-2H3
• InChIKey: VCGOUFZUTFNKEH-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-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8673782
• LogD (pH = 7.4): 0.6576155
• Log P: 2.468349
• 摩尔折射率: 115.7913 cm^3
• 极化性: 44.085052 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: 2.79
• LOG S: -1.49
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7