1-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 816861
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(C(=O)CCC2(CC2)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CCC1(C)CC1)NCc1cccnc1
• InChI: InChI=1S/C24H36N4O2/c1-24(10-11-24)9-4-22(29)28-15-7-21(8-16-28)27-13-5-20(6-14-27)23(30)26-18-19-3-2-12-25-17-19/h2-3,12,17,20-21H,4-11,13-16,18H2,1H3,(H,26,30)
• InChIKey: YNMGBTGABSWAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[3-(1-methylcyclopropyl)propanoyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2284987
• LogD (pH = 7.4): -0.700158
• Log P: 1.1535282
• 摩尔折射率: 118.3173 cm^3
• 极化性: 46.172935 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.48
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7