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

• ChemBase编号: 666521
• 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)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cn(nc1C)C)NCc1ccccn1
• InChI: InChI=1S/C23H34N6O/c1-18-20(15-27(2)26-18)16-28-12-8-22(9-13-28)29-11-5-6-19(17-29)23(30)25-14-21-7-3-4-10-24-21/h3-4,7,10,15,19,22H,5-6,8-9,11-14,16-17H2,1-2H3,(H,25,30)
• InChIKey: VJXABSAVUGLKHJ-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-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3227825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9063618
• LogD (pH = 7.4): -1.9375812
• Log P: 0.73470306
• 摩尔折射率: 130.427 cm^3
• 极化性: 46.092842 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