N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 375744
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1cc(nn1C)C
• InChI: InChI=1S/C23H34N6O/c1-18-13-22(27(2)26-18)15-25-23(30)20-6-4-10-29(17-20)21-7-11-28(12-8-21)16-19-5-3-9-24-14-19/h3,5,9,13-14,20-21H,4,6-8,10-12,15-17H2,1-2H3,(H,25,30)
• InChIKey: NWPDLMUJWSZULM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.494836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0118203
• LogD (pH = 7.4): -2.1693246
• Log P: 0.5732323
• 摩尔折射率: 130.8267 cm^3
• 极化性: 46.092663 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.48
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6