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

• ChemBase编号: 472270
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: C(=O)(c1cnc(cc1)C)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H28FN3O/c1-17-7-8-20(15-24-17)22(27)25(2)16-18-9-12-26(13-10-18)14-11-19-5-3-4-6-21(19)23/h3-8,15,18H,9-14,16H2,1-2H3
• InChIKey: XCKCOUFNXXHPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylpyridine-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,6-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.11321622
• LogD (pH = 7.4): 1.6579084
• Log P: 2.8281791
• 摩尔折射率: 107.2175 cm^3
• 极化性: 40.567795 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: 2.75
• LOG S: -4.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6