2-(4-chlorophenyl)-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}morpholine

• ChemBase编号: 612439
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H26ClN3O/c21-17-7-5-16(6-8-17)19-14-24(9-10-25-19)13-18-12-22-20(23-18)11-15-3-1-2-4-15/h5-8,12,15,19H,1-4,9-11,13-14H2,(H,22,23)
• InChIKey: MTTFZORIWPCOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}morpholine
• 别名: 2-(4-chlorophenyl)-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}morpholine

理论计算性质

JChem

• Acid pKa: 13.259222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8417668
• LogD (pH = 7.4): 3.9486923
• Log P: 4.0280285
• 摩尔折射率: 100.8124 cm^3
• 极化性: 39.529068 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.56
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5