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

• ChemBase编号: 856152
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H34N6O/c1-17-22(18(2)27-26-17)14-25-23(30)20-6-4-10-29(16-20)21-7-11-28(12-8-21)15-19-5-3-9-24-13-19/h3,5,9,13,20-21H,4,6-8,10-12,14-16H2,1-2H3,(H,25,30)(H,26,27)
• InChIKey: KXELLFINRAMSDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9274645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.853867
• LogD (pH = 7.4): -1.9615964
• Log P: 0.72911644
• 摩尔折射率: 120.8829 cm^3
• 极化性: 46.093956 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 0.94
• LOG S: -1.7
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6