1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 695920
• 分子式: C25H38N6O
• 平均质量: 438.60882
• 单一同位素质量: 438.31070987
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C25H38N6O/c1-3-11-31-19-23(20(2)28-31)18-29-12-8-24(9-13-29)30-14-6-22(7-15-30)25(32)27-17-21-5-4-10-26-16-21/h4-5,10,16,19,22,24H,3,6-9,11-15,17-18H2,1-2H3,(H,27,32)
• InChIKey: YXXAUDFSVMGEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2351213
• LogD (pH = 7.4): -1.083239
• Log P: 1.376654
• 摩尔折射率: 140.3758 cm^3
• 极化性: 49.776695 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -3.41
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6