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

• ChemBase编号: 520374
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: c1(c(nn(c1)C)C)CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1cn(nc1C)C
• InChI: InChI=1S/C23H34N6O/c1-18-21(16-27(2)26-18)14-25-23(30)20-6-4-10-29(17-20)22-7-11-28(12-8-22)15-19-5-3-9-24-13-19/h3,5,9,13,16,20,22H,4,6-8,10-12,14-15,17H2,1-2H3,(H,25,30)
• InChIKey: ZTXUERZRKGFQCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.537364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.927316
• LogD (pH = 7.4): -2.0301318
• Log P: 0.6532312
• 摩尔折射率: 130.9492 cm^3
• 极化性: 46.091995 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