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

• ChemBase编号: 602210
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: C(=O)(c1cnc(N(C)C)cc1)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C23H31FN4O/c1-26(2)22-8-7-20(16-25-22)23(29)27(3)17-19-10-13-28(14-11-19)12-9-18-5-4-6-21(24)15-18/h4-8,15-16,19H,9-14,17H2,1-3H3
• InChIKey: QYHDJEYFZQZYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.369271
• LogD (pH = 7.4): 2.207039
• Log P: 3.3993104
• 摩尔折射率: 117.3681 cm^3
• 极化性: 43.62487 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.78
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7