1-{1-[1-(1-methylcyclopropyl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 454012
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(C(CC2(CC2)C)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(CC1(C)CC1)C)NCc1cccnc1
• InChI: InChI=1S/C24H38N4O/c1-19(16-24(2)9-10-24)27-14-7-22(8-15-27)28-12-5-21(6-13-28)23(29)26-18-20-4-3-11-25-17-20/h3-4,11,17,19,21-22H,5-10,12-16,18H2,1-2H3,(H,26,29)
• InChIKey: DWWIGAVPVFMZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(1-methylcyclopropyl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[1-(1-methylcyclopropyl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[1-methyl-2-(1-methylcyclopropyl)ethyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.734774
• LogD (pH = 7.4): -1.378364
• Log P: 2.0774348
• 摩尔折射率: 118.5096 cm^3
• 极化性: 46.502384 Å^3
• 极化表面积: 48.47 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: 1.81
• LOG S: -2.77
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7