N-(dicyclopropylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 397906
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: C(=O)(NC(C1CC1)C1CC1)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC(C1CC1)C1CC1
• InChI: InChI=1S/C24H36N4O/c29-24(26-23(19-5-6-19)20-7-8-20)21-4-2-12-28(17-21)22-9-13-27(14-10-22)16-18-3-1-11-25-15-18/h1,3,11,15,19-23H,2,4-10,12-14,16-17H2,(H,26,29)
• InChIKey: YKPHELCHQMBIKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.863346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5950525
• LogD (pH = 7.4): -0.65506417
• Log P: 1.9904494
• 摩尔折射率: 116.3959 cm^3
• 极化性: 45.769363 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: 1.74
• LOG S: -2.28
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7