N-[2-(dimethylamino)ethyl]-1-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 713957
• 分子式: C25H41FN4O
• 平均质量: 432.6176432
• 单一同位素质量: 432.32644017
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)C(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C25H41FN4O/c1-4-28-14-11-22(12-15-28)25(31)30(17-16-27(2)3)19-21-8-7-13-29(18-21)20-23-9-5-6-10-24(23)26/h5-6,9-10,21-22H,4,7-8,11-20H2,1-3H3
• InChIKey: NYMQFHJEBGCGAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.9267673
• LogD (pH = 7.4): -0.8346463
• Log P: 2.6752808
• 摩尔折射率: 127.7526 cm^3
• 极化性: 49.29639 Å^3
• 极化表面积: 30.03 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: 3.16
• LOG S: -0.51
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7