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

• ChemBase编号: 522930
• 分子式: C15H25ClN4S
• 平均质量: 328.9038
• 单一同位素质量: 328.1488455
• SMILES: n1c(sc(c1Cl)CN1CC(N2C(C)CCCC2)C1)N(C)C
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C15H25ClN4S/c1-11-6-4-5-7-20(11)12-8-19(9-12)10-13-14(16)17-15(21-13)18(2)3/h11-12H,4-10H2,1-3H3
• InChIKey: SEWUYQMQWLKEBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8629543
• LogD (pH = 7.4): 2.637119
• Log P: 3.4962182
• 摩尔折射率: 91.6423 cm^3
• 极化性: 34.886986 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.67
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4