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

• ChemBase编号: 437967
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: C(=O)(c1nc(ccc1)C)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H28FN3O/c1-17-6-5-9-21(24-17)22(27)25(2)16-18-10-13-26(14-11-18)15-12-19-7-3-4-8-20(19)23/h3-9,18H,10-16H2,1-2H3
• InChIKey: MMMMMDZYERPSAE-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-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylpyridine-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,6-dimethyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3013448
• LogD (pH = 7.4): 2.0441334
• Log P: 3.2140296
• 摩尔折射率: 106.8455 cm^3
• 极化性: 40.57295 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: -4.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6