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

• ChemBase编号: 512612
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: C(=O)(C1N(C)CCCC1)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CN1CCCCC1C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C22H34FN3O/c1-24-13-4-3-5-21(24)22(27)25(2)17-19-11-15-26(16-12-19)14-10-18-6-8-20(23)9-7-18/h6-9,19,21H,3-5,10-17H2,1-2H3
• InChIKey: WEPQMVHOJBQJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidine-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidine-2-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,1-dimethyl-2-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5063982
• LogD (pH = 7.4): 0.8576478
• Log P: 3.0141277
• 摩尔折射率: 109.4287 cm^3
• 极化性: 42.168594 Å^3
• 极化表面积: 26.79 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: 3.73
• LOG S: -1.98
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6