N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-6-methylpyridine-2-carboxamide

• ChemBase编号: 380047
• 分子式: C24H33FN4O
• 平均质量: 412.5434232
• 单一同位素质量: 412.26383992
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)c1nc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(n1)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H33FN4O/c1-19-8-6-12-23(26-19)24(30)29(15-14-27(2)3)17-20-9-7-13-28(16-20)18-21-10-4-5-11-22(21)25/h4-6,8,10-12,20H,7,9,13-18H2,1-3H3
• InChIKey: ZRBUJLNHOOMJKX-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)-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-6-methylpyridine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3312142
• LogD (pH = 7.4): 1.1878437
• Log P: 2.9855695
• 摩尔折射率: 120.0108 cm^3
• 极化性: 45.85515 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: 3.29
• LOG S: -1.74
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7