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

• ChemBase编号: 395301
• 分子式: C17H21ClFN3
• 平均质量: 321.8201432
• 单一同位素质量: 321.14080359
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2cc(c(cc2)Cl)F)CC1
• Canonical SMILES: Clc1ccc(cc1F)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H21ClFN3/c1-13-20-6-9-22(13)12-14-4-7-21(8-5-14)11-15-2-3-16(18)17(19)10-15/h2-3,6,9-10,14H,4-5,7-8,11-12H2,1H3
• InChIKey: JRQMJRCYWKWUAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 33.659016 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.19679742
• LogD (pH = 7.4): 2.5285609
• Log P: 3.1601431
• 摩尔折射率: 88.2531 cm^3

Provided by Chembridge

• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.03