1-cyclohexyl-4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}piperidine

• ChemBase编号: 472360
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: n1(c(ncc1)C)CC1CCN(C(=O)C2CCN(CC2)C2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1C)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C22H36N4O/c1-18-23-11-16-26(18)17-19-7-12-25(13-8-19)22(27)20-9-14-24(15-10-20)21-5-3-2-4-6-21/h11,16,19-21H,2-10,12-15,17H2,1H3
• InChIKey: JYRDFOCOGXYYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}piperidine
• IUPAC传统名: 1-cyclohexyl-4-{4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}piperidine
• 别名: 1-cyclohexyl-4-({4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2701302
• LogD (pH = 7.4): -0.5855437
• Log P: 2.2017143
• 摩尔折射率: 109.631 cm^3
• 极化性: 42.52306 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4