1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 854336
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CC(C)(C)C)NCc1ccccn1
• InChI: InChI=1S/C23H36N4O2/c1-23(2,3)15-21(28)26-13-9-20(10-14-26)27-12-6-7-18(17-27)22(29)25-16-19-8-4-5-11-24-19/h4-5,8,11,18,20H,6-7,9-10,12-17H2,1-3H3,(H,25,29)
• InChIKey: PUQQFYWBGFFQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(3,3-dimethylbutanoyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.982655
• LogD (pH = 7.4): -0.6679382
• Log P: 1.4100648
• 摩尔折射率: 114.8423 cm^3
• 极化性: 45.060665 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.23
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6