1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 655081
• 分子式: C25H38N6O
• 平均质量: 438.60882
• 单一同位素质量: 438.31070987
• SMILES: n1(nc(cc1C)C)CC(N1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(Cn1nc(cc1C)C)C)NCc1cccnc1
• InChI: InChI=1S/C25H38N6O/c1-19-15-20(2)31(28-19)18-21(3)29-13-8-24(9-14-29)30-11-6-23(7-12-30)25(32)27-17-22-5-4-10-26-16-22/h4-5,10,15-16,21,23-24H,6-9,11-14,17-18H2,1-3H3,(H,27,32)
• InChIKey: UTUPLQGFCDYWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9601755
• LogD (pH = 7.4): -1.4106046
• Log P: 1.1907078
• 摩尔折射率: 140.1481 cm^3
• 极化性: 49.701336 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -3.59
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7