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

• ChemBase编号: 314628
• 分子式: C22H33FN2O
• 平均质量: 360.5086232
• 单一同位素质量: 360.25769191
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)C1CCCC1
• Canonical SMILES: CCN(C(=O)C1CCCC1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H33FN2O/c1-2-25(22(26)20-9-3-4-10-20)17-19-8-6-13-24(16-19)14-12-18-7-5-11-21(23)15-18/h5,7,11,15,19-20H,2-4,6,8-10,12-14,16-17H2,1H3
• InChIKey: IQFUHDDEQWIAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)cyclopentanecarboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)cyclopentanecarboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.153214
• LogD (pH = 7.4): 2.8778212
• Log P: 4.127605
• 摩尔折射率: 105.3634 cm^3
• 极化性: 40.642006 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.17
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6