N-cyclopropyl-1-[1-(pyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 607441
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccn1)NC1CC1
• InChI: InChI=1S/C18H27N5O/c24-17(21-15-4-5-15)14-3-1-10-23(13-14)16-6-11-22(12-7-16)18-19-8-2-9-20-18/h2,8-9,14-16H,1,3-7,10-13H2,(H,21,24)
• InChIKey: KZOYALDZQVIWAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3740654
• LogD (pH = 7.4): -0.98911613
• Log P: 0.9746876
• 摩尔折射率: 94.706 cm^3
• 极化性: 36.012413 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.71
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4