1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1H-imidazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 512532
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncc[nH]3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ncc[nH]1
• InChI: InChI=1S/C19H29N5O2/c25-18(22-12-17-20-7-8-21-17)15-2-1-9-24(13-15)16-5-10-23(11-6-16)19(26)14-3-4-14/h7-8,14-16H,1-6,9-13H2,(H,20,21)(H,22,25)
• InChIKey: JSUOCQLCMPIUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1H-imidazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1H-imidazol-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(1H-imidazol-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.558053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3858204
• LogD (pH = 7.4): -2.5920813
• Log P: -0.45141274
• 摩尔折射率: 98.9508 cm^3
• 极化性: 38.381336 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.71
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5