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

• ChemBase编号: 480256
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C1(NC(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC1(CC1)C(C)C
• InChI: InChI=1S/C23H36N4O/c1-18(2)23(9-10-23)25-22(28)20-6-4-12-27(17-20)21-7-13-26(14-8-21)16-19-5-3-11-24-15-19/h3,5,11,15,18,20-21H,4,6-10,12-14,16-17H2,1-2H3,(H,25,28)
• InChIKey: REWJNIFQTCSQKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.832912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5839713
• LogD (pH = 7.4): -0.57708323
• Log P: 2.0031643
• 摩尔折射率: 113.6867 cm^3
• 极化性: 44.658257 Å^3
• 极化表面积: 48.47 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: 1.91
• LOG S: -2.33
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6