1-(3-chlorophenyl)-4-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 483596
• 分子式: C21H27ClN4OS
• 平均质量: 418.98328
• 单一同位素质量: 418.15941018
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(Cl)ccc4)CC3)CCC2)c(nc(s1)C)C
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H27ClN4OS/c1-15-20(28-16(2)23-15)21(27)26-8-4-7-19(14-26)25-11-9-24(10-12-25)18-6-3-5-17(22)13-18/h3,5-6,13,19H,4,7-12,14H2,1-2H3
• InChIKey: KMXIHWHENWMZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(3-chlorophenyl)-4-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5695964
• LogD (pH = 7.4): 2.9777117
• Log P: 3.1433988
• 摩尔折射率: 115.5382 cm^3
• 极化性: 43.73509 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.74
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3