1-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 334175
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: n1(c(cnc1)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H39N5O/c1-19(2)15-28-18-24-14-22(28)17-25-12-7-21(8-13-25)27-11-5-6-20(16-27)23(29)26-9-3-4-10-26/h14,18-21H,3-13,15-17H2,1-2H3
• InChIKey: VOTBBBCARCKTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7628903
• LogD (pH = 7.4): -1.2030436
• Log P: 1.4861841
• 摩尔折射率: 118.9095 cm^3
• 极化性: 45.966568 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.82
• LOG S: -3.68
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6