1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 744313
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: c1(CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)sc(nc1C)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H22ClN3OS/c1-13-17(24-14(2)20-13)11-18(23)22-9-7-21(8-10-22)12-15-3-5-16(19)6-4-15/h3-6H,7-12H2,1-2H3
• InChIKey: GFNLUMWREUNBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: 1-(4-chlorobenzyl)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.794415
• LogD (pH = 7.4): 2.4526355
• Log P: 2.472708
• 摩尔折射率: 98.4734 cm^3
• 极化性: 37.984516 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4