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

• ChemBase编号: 398044
• 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(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN1CCCCC1C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C22H34FN3O/c1-24-12-4-3-8-21(24)22(27)25(2)17-19-10-14-26(15-11-19)13-9-18-6-5-7-20(23)16-18/h5-7,16,19,21H,3-4,8-15,17H2,1-2H3
• InChIKey: YFRKLROBEJUPEL-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,1-dimethylpiperidine-2-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidine-2-carboxamide
• 别名: N-({1-[2-(3-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): -2.2630959
• LogD (pH = 7.4): 1.2211956
• Log P: 3.0141277
• 摩尔折射率: 109.4287 cm^3
• 极化性: 42.168983 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