1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 350648
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncncc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ccncn1
• InChI: InChI=1S/C20H29N5O2/c26-19(22-12-17-5-8-21-14-23-17)16-2-1-9-25(13-16)18-6-10-24(11-7-18)20(27)15-3-4-15/h5,8,14-16,18H,1-4,6-7,9-13H2,(H,22,26)
• InChIKey: KSSWASROCAHAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(pyrimidin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.938535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.622872
• LogD (pH = 7.4): -2.3073428
• Log P: -0.24814764
• 摩尔折射率: 102.8111 cm^3
• 极化性: 39.77291 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.54
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5