N-cyclopropyl-1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 465997
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnc(N(C)C)cc3)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(nc1)N(C)C)NC1CC1
• InChI: InChI=1S/C22H35N5O/c1-25(2)21-8-5-17(14-23-21)15-26-12-9-20(10-13-26)27-11-3-4-18(16-27)22(28)24-19-6-7-19/h5,8,14,18-20H,3-4,6-7,9-13,15-16H2,1-2H3,(H,24,28)
• InChIKey: UKKURWJWSPRBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.892814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0867646
• LogD (pH = 7.4): -1.1404414
• Log P: 1.5375937
• 摩尔折射率: 114.795 cm^3
• 极化性: 43.948788 Å^3
• 极化表面积: 51.71 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: 1.18
• LOG S: -3.02
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6