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

• ChemBase编号: 389116
• 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(CC3)Cc3ccncc3)CCC2)(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC1(CC1)C(C)C
• InChI: InChI=1S/C23H36N4O/c1-18(2)23(9-10-23)25-22(28)20-4-3-13-27(17-20)21-7-14-26(15-8-21)16-19-5-11-24-12-6-19/h5-6,11-12,18,20-21H,3-4,7-10,13-17H2,1-2H3,(H,25,28)
• InChIKey: XBRNTHMSTIITEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 113.6867 cm^3
• 极化性: 44.658 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
• Acid pKa: 15.84909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6733003
• LogD (pH = 7.4): -0.6064027
• Log P: 2.0031643