1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 474683
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H35N5O/c1-2-20-7-8-23(27-16-20)19-29-13-9-24(10-14-29)30-12-4-6-22(18-30)25(31)28-17-21-5-3-11-26-15-21/h3,5,7-8,11,15-16,22,24H,2,4,6,9-10,12-14,17-19H2,1H3,(H,28,31)
• InChIKey: KORZEEMCFFGFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(5-ethylpyridin-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.449988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1065154
• LogD (pH = 7.4): -0.7182868
• Log P: 1.9157904
• 摩尔折射率: 124.4174 cm^3
• 极化性: 48.47888 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.19
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7