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

• ChemBase编号: 541053
• 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)CN1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cn(nc1C)C)NCc1cccnc1
• InChI: InChI=1S/C23H34N6O/c1-18-21(15-27(2)26-18)16-28-11-7-22(8-12-28)29-10-4-6-20(17-29)23(30)25-14-19-5-3-9-24-13-19/h3,5,9,13,15,20,22H,4,6-8,10-12,14,16-17H2,1-2H3,(H,25,30)
• InChIKey: RNADMWGTXSVOKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0417194
• LogD (pH = 7.4): -2.0397744
• 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