1-[(3-chlorophenyl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 562912
• 分子式: C20H25ClN6
• 平均质量: 384.9057
• 单一同位素质量: 384.18292251
• SMILES: n1(c(nnc1C1CCN(Cc2cc(Cl)ccc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H25ClN6/c1-15-22-8-11-27(15)14-19-23-24-20(25(19)2)17-6-9-26(10-7-17)13-16-4-3-5-18(21)12-16/h3-5,8,11-12,17H,6-7,9-10,13-14H2,1-2H3
• InChIKey: KPTPGTUNXXUTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(3-chlorobenzyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3686224
• LogD (pH = 7.4): 1.175205
• Log P: 2.082119
• 摩尔折射率: 109.9419 cm^3
• 极化性: 41.183945 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.76
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5