1-[(3-chlorophenyl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 775715
• 分子式: C17H22ClN3
• 平均质量: 303.82968
• 单一同位素质量: 303.1502254
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H22ClN3/c1-14-19-7-10-21(14)13-15-5-8-20(9-6-15)12-16-3-2-4-17(18)11-16/h2-4,7,10-11,15H,5-6,8-9,12-13H2,1H3
• InChIKey: AHLUVPWYZNOHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-(3-chlorobenzyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5510007
• LogD (pH = 7.4): 1.8935231
• Log P: 3.0174413
• 摩尔折射率: 88.0367 cm^3
• 极化性: 33.96751 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.77
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4