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

• ChemBase编号: 716106
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)c1ccncc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1ccncc1)C
• InChI: InChI=1S/C21H26FN3O/c1-24(21(26)19-5-10-23-11-6-19)16-18-8-13-25(14-9-18)12-7-17-3-2-4-20(22)15-17/h2-6,10-11,15,18H,7-9,12-14,16H2,1H3
• InChIKey: TVNQUYXESZMPCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23528713
• LogD (pH = 7.4): 1.5059403
• Log P: 2.696809
• 摩尔折射率: 102.626 cm^3
• 极化性: 38.801388 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6