N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 645887
• 分子式: C25H33F2N3O2
• 平均质量: 445.5452264
• 单一同位素质量: 445.25408375
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1ccc(c(c1)F)F)CCN(C)C
• InChI: InChI=1S/C25H33F2N3O2/c1-28(2)13-14-30(25(31)20-10-11-22(26)23(27)15-20)17-19-7-6-12-29(16-19)18-21-8-4-5-9-24(21)32-3/h4-5,8-11,15,19H,6-7,12-14,16-18H2,1-3H3
• InChIKey: ZXLQBEQASZOQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-3,4-difluoro-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9766345
• LogD (pH = 7.4): 1.5435393
• Log P: 3.671052
• 摩尔折射率: 124.6278 cm^3
• 极化性: 47.166687 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: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -2.94
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7