3-(dimethylamino)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)benzamide

• ChemBase编号: 556140
• 分子式: C25H34FN3O2
• 平均质量: 427.5547632
• 单一同位素质量: 427.26350556
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)c1cc(N(C)C)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)N(C)C)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H34FN3O2/c1-27(2)23-9-6-8-21(17-23)25(30)29(15-16-31-3)18-20-11-13-28(14-12-20)19-22-7-4-5-10-24(22)26/h4-10,17,20H,11-16,18-19H2,1-3H3
• InChIKey: HDDNMMIUNBPJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-(dimethylamino)-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)benzamide
• 别名: 3-(dimethylamino)-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1898462
• LogD (pH = 7.4): 2.963625
• Log P: 3.6868885
• 摩尔折射率: 125.5 cm^3
• 极化性: 47.128754 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.86
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7