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

• ChemBase编号: 521807
• 分子式: C17H23ClN4OS
• 平均质量: 366.90872
• 单一同位素质量: 366.12811006
• SMILES: n1c(sc(c1Cl)CN1CC(OCc2cnccc2)CCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CN1CCCC(C1)OCc1cccnc1)N(C)C
• InChI: InChI=1S/C17H23ClN4OS/c1-21(2)17-20-16(18)15(24-17)11-22-8-4-6-14(10-22)23-12-13-5-3-7-19-9-13/h3,5,7,9,14H,4,6,8,10-12H2,1-2H3
• InChIKey: VKDXFXBMRAQETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N,N-dimethyl-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-N,N-dimethyl-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• 别名: 4-chloro-N,N-dimethyl-5-{[3-(3-pyridinylmethoxy)-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): 1.5612949
• LogD (pH = 7.4): 3.0553927
• Log P: 3.2477803
• 摩尔折射率: 100.0716 cm^3
• 极化性: 37.961018 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -0.75
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6