N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopent-1-ene-1-carboxamide

• ChemBase编号: 775010
• 分子式: C23H34FN3O
• 平均质量: 387.5339632
• 单一同位素质量: 387.26859094
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C1=CCCC1
• Canonical SMILES: CN(CCN(C(=O)C1=CCCC1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H34FN3O/c1-25(2)14-15-27(23(28)20-9-3-4-10-20)17-19-8-7-13-26(16-19)18-21-11-5-6-12-22(21)24/h5-6,9,11-12,19H,3-4,7-8,10,13-18H2,1-2H3
• InChIKey: BMDOAQGWNVGLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopent-1-ene-1-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclopent-1-ene-1-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-1-cyclopentene-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0485187
• LogD (pH = 7.4): 1.478016
• Log P: 3.3511682
• 摩尔折射率: 114.7548 cm^3
• 极化性: 43.844383 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.15
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7