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

• ChemBase编号: 747014
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H31N5O2/c1-23(14-18-21-8-9-22-18)19(26)16-3-2-10-25(13-16)17-6-11-24(12-7-17)20(27)15-4-5-15/h8-9,15-17H,2-7,10-14H2,1H3,(H,21,22)
• InChIKey: OTHQRBLHGMRPTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.169655
• LogD (pH = 7.4): -2.4020867
• Log P: -0.22773668
• 摩尔折射率: 103.8475 cm^3
• 极化性: 40.218563 Å^3
• 极化表面积: 72.54 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: 1
• Log P: -0.18
• LOG S: -3.08
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5