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

• ChemBase编号: 383753
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccn1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H26FN3O/c1-24(21(26)20-10-4-5-12-23-20)15-17-7-6-13-25(16-17)14-11-18-8-2-3-9-19(18)22/h2-5,8-10,12,17H,6-7,11,13-16H2,1H3
• InChIKey: LATYYIRUGVAJOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18238209
• LogD (pH = 7.4): 1.9171875
• Log P: 3.124216
• 摩尔折射率: 102.1552 cm^3
• 极化性: 38.808342 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: -3.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6