1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-phenylpiperidin-3-amine

• ChemBase编号: 591953
• 分子式: C17H23ClN4S
• 平均质量: 350.90932
• 单一同位素质量: 350.13319544
• SMILES: n1c(sc(c1Cl)CN1CC(Nc2ccccc2)CCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)Nc1ccccc1)N(C)C
• InChI: InChI=1S/C17H23ClN4S/c1-21(2)17-20-16(18)15(23-17)12-22-10-6-9-14(11-22)19-13-7-4-3-5-8-13/h3-5,7-8,14,19H,6,9-12H2,1-2H3
• InChIKey: QZSQFERLPVCSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-phenylpiperidin-3-amine
• 别名: 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0387037
• LogD (pH = 7.4): 3.6893325
• Log P: 4.062454
• 摩尔折射率: 100.8552 cm^3
• 极化性: 37.449734 Å^3
• 极化表面积: 31.4 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: 2
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.55
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4