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

• ChemBase编号: 567036
• 分子式: C21H31FN2O
• 平均质量: 346.4820432
• 单一同位素质量: 346.24204184
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)C1CCCC1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)C1CCCC1)C
• InChI: InChI=1S/C21H31FN2O/c1-23(21(25)19-6-2-3-7-19)16-18-10-13-24(14-11-18)12-9-17-5-4-8-20(22)15-17/h4-5,8,15,18-19H,2-3,6-7,9-14,16H2,1H3
• InChIKey: GIDMTDKNOVGBIH-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-methylcyclopentanecarboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclopentanecarboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylcyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.80005807
• LogD (pH = 7.4): 2.5384085
• Log P: 3.7292404
• 摩尔折射率: 100.7136 cm^3
• 极化性: 38.800232 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6