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

• ChemBase编号: 734745
• 分子式: C16H26N4S
• 平均质量: 306.46944
• 单一同位素质量: 306.18781785
• SMILES: c1(ncc(s1)CN1CC(N2CCCCC2)C1)N1CCCC1
• Canonical SMILES: C1CCN(CC1)C1CN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C16H26N4S/c1-2-6-19(7-3-1)14-11-18(12-14)13-15-10-17-16(21-15)20-8-4-5-9-20/h10,14H,1-9,11-13H2
• InChIKey: ZQGCECHKXOSUKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16567287
• LogD (pH = 7.4): 1.9331052
• Log P: 2.661219
• 摩尔折射率: 88.8984 cm^3
• 极化性: 34.039104 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: 0.38
• LOG S: -0.75
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4