1-[3-(3-chlorobenzoyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 328953
• 分子式: C19H21ClN2O2S
• 平均质量: 376.90024
• 单一同位素质量: 376.1012266
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H21ClN2O2S/c1-13-17(25-12-21-13)7-8-18(23)22-9-3-5-15(11-22)19(24)14-4-2-6-16(20)10-14/h2,4,6,10,12,15H,3,5,7-9,11H2,1H3
• InChIKey: VWNBUMSEKNJSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-chlorobenzoyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-chlorobenzoyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (3-chlorophenyl){1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.24455
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.205543
• LogD (pH = 7.4): 3.2058723
• Log P: 3.2058766
• 摩尔折射率: 100.17 cm^3
• 极化性: 38.458363 Å^3
• 极化表面积: 50.27 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: 3.0
• LOG S: -4.31
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5