1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 834949
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(nc[nH]3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H33N5O/c1-16-19(22-15-21-16)14-23-11-6-18(7-12-23)25-10-4-5-17(13-25)20(26)24-8-2-3-9-24/h15,17-18H,2-14H2,1H3,(H,21,22)
• InChIKey: KOYVSLQSGHHKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 14.055733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.465112
• LogD (pH = 7.4): -2.592918
• Log P: 0.14957507
• 摩尔折射率: 104.8601 cm^3
• 极化性: 40.44553 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.6
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4