1-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 393564
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: c1(n(ccn1)C)C1CCN(Cc2c(cc(c(c2)OC)OC(C)C)Cl)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2nccn2C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C20H28ClN3O2/c1-14(2)26-19-12-17(21)16(11-18(19)25-4)13-24-8-5-15(6-9-24)20-22-7-10-23(20)3/h7,10-12,14-15H,5-6,8-9,13H2,1-4H3
• InChIKey: UMZWFUFJXXWXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-chloro-5-methoxy-4-(propan-2-yloxy)phenyl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[(2-chloro-4-isopropoxy-5-methoxyphenyl)methyl]-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-(2-chloro-4-isopropoxy-5-methoxybenzyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7887399
• LogD (pH = 7.4): 2.9796267
• Log P: 3.4747007
• 摩尔折射率: 105.5877 cm^3
• 极化性: 40.850227 Å^3
• 极化表面积: 39.52 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: 3.43
• LOG S: -3.88
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6