N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 436410
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: n1n(c(cc1CNC(=O)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1)C)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cc(n(n1)C)C
• InChI: InChI=1S/C24H36N6O/c1-18-5-4-6-21(26-18)17-29-11-9-23(10-12-29)30-13-7-20(8-14-30)24(31)25-16-22-15-19(2)28(3)27-22/h4-6,15,20,23H,7-14,16-17H2,1-3H3,(H,25,31)
• InChIKey: UDRBCEGTTQCLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.356187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1559236
• LogD (pH = 7.4): -1.5432706
• Log P: 0.8598288
• 摩尔折射率: 135.2085 cm^3
• 极化性: 47.860527 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: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.71
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6