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

• ChemBase编号: 480927
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C1CCC1
• Canonical SMILES: CN(CCN(C(=O)C1CCC1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H34FN3O/c1-24(2)13-14-26(22(27)19-9-5-10-19)16-18-7-6-12-25(15-18)17-20-8-3-4-11-21(20)23/h3-4,8,11,18-19H,5-7,9-10,12-17H2,1-2H3
• InChIKey: QBVQXZWMTKSOSZ-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)cyclobutanecarboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.318776
• LogD (pH = 7.4): 1.2058825
• Log P: 3.056212
• 摩尔折射率: 109.2779 cm^3
• 极化性: 42.242912 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: 2.65
• LOG S: -4.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8