1-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]azetidin-3-yl}-2-methylpiperidine

• ChemBase编号: 513024
• 分子式: C15H25N3S
• 平均质量: 279.4441
• 单一同位素质量: 279.17691882
• SMILES: c1(sc(nc1C)C)CN1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H25N3S/c1-11-6-4-5-7-18(11)14-8-17(9-14)10-15-12(2)16-13(3)19-15/h11,14H,4-10H2,1-3H3
• InChIKey: COLBHPSNOHPAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]azetidin-3-yl}-2-methylpiperidine
• IUPAC传统名: 1-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]azetidin-3-yl}-2-methylpiperidine
• 别名: 1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]azetidin-3-yl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6778996
• LogD (pH = 7.4): 1.0854545
• Log P: 2.1341374
• 摩尔折射率: 80.9065 cm^3
• 极化性: 31.627663 Å^3
• 极化表面积: 19.37 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: 1.69
• LOG S: -1.67
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3