1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 570935
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3nc[nH]c3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H31N5O2/c26-19(22-8-5-17-12-21-14-23-17)16-2-1-9-25(13-16)18-6-10-24(11-7-18)20(27)15-3-4-15/h12,14-16,18H,1-11,13H2,(H,21,23)(H,22,26)
• InChIKey: PRLLORFBIUXBHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3841805
• LogD (pH = 7.4): -2.3739955
• Log P: -0.20609456
• 摩尔折射率: 103.801 cm^3
• 极化性: 40.2192 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.25
• LOG S: -3.02
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6