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

• ChemBase编号: 526452
• 分子式: C24H33FN4OS
• 平均质量: 444.6084232
• 单一同位素质量: 444.23591092
• SMILES: C(=O)(c1c(nccc1)SC)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CSc1ncccc1C(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C24H33FN4OS/c1-27(2)14-15-29(24(30)21-10-6-12-26-23(21)31-3)17-19-8-7-13-28(16-19)18-20-9-4-5-11-22(20)25/h4-6,9-12,19H,7-8,13-18H2,1-3H3
• InChIKey: UUDVEVFYUYNFJA-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)-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-(methylthio)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6293399
• LogD (pH = 7.4): 1.8902878
• Log P: 3.6910236
• 摩尔折射率: 128.8637 cm^3
• 极化性: 48.99124 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -2.57
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7