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

• ChemBase编号: 501751
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H22ClN3OS/c1-14-17(24-13-20-14)6-7-18(23)22-10-8-21(9-11-22)12-15-2-4-16(19)5-3-15/h2-5,13H,6-12H2,1H3
• InChIKey: BDMWIDUBVPUCSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0781448
• LogD (pH = 7.4): 2.7718194
• Log P: 2.794212
• 摩尔折射率: 98.7877 cm^3
• 极化性: 38.06476 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5