4-chloro-N,N-dimethyl-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 525343
• 分子式: C21H30ClN5S
• 平均质量: 420.0144
• 单一同位素质量: 419.19104467
• SMILES: n1c(sc(c1Cl)CN1CC(N2CCN(CC2)c2ccccc2)CCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1)N(C)C
• InChI: InChI=1S/C21H30ClN5S/c1-24(2)21-23-20(22)19(28-21)16-25-10-6-9-18(15-25)27-13-11-26(12-14-27)17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-16H2,1-2H3
• InChIKey: JCNKMFIMNSOLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8997862
• LogD (pH = 7.4): 3.6977155
• Log P: 4.5448394
• 摩尔折射率: 121.1401 cm^3
• 极化性: 45.610184 Å^3
• 极化表面积: 25.85 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: 3.74
• LOG S: -3.76
• 极化表面积: 25.85 Å^2
• 可自由旋转的化学键: 4