1-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 325860
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1(c(cnc1)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)C1CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cncn1C1CC1
• InChI: InChI=1S/C21H35N5O2/c1-28-12-8-23-21(27)17-3-2-9-25(14-17)18-6-10-24(11-7-18)15-20-13-22-16-26(20)19-4-5-19/h13,16-19H,2-12,14-15H2,1H3,(H,23,27)
• InChIKey: PGZSXIWZLGLLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(3-cyclopropylimidazol-4-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.905593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.277989
• LogD (pH = 7.4): -2.7109818
• Log P: 0.030996462
• 摩尔折射率: 110.9823 cm^3
• 极化性: 42.978077 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.1
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8