1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 664037
• 分子式: C17H21ClN4OS
• 平均质量: 364.89284
• 单一同位素质量: 364.11245999
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H21ClN4OS/c1-13-15(24-12-20-13)3-5-17(23)22-8-6-21(7-9-22)11-14-2-4-16(18)19-10-14/h2,4,10,12H,3,5-9,11H2,1H3
• InChIKey: KXRACVHULWCOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-[(6-chloro-3-pyridinyl)methyl]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4581414
• LogD (pH = 7.4): 1.7903119
• Log P: 1.7967168
• 摩尔折射率: 97.6921 cm^3
• 极化性: 37.253433 Å^3
• 极化表面积: 49.33 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: 1.24
• LOG S: -2.92
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5