1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase编号: 646704
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1C(CN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCCC1)c1scc(n1)C(C)C
• InChI: InChI=1S/C17H27N3OS/c1-13(2)15-12-22-16(18-15)17(21)20-10-4-3-7-14(20)11-19-8-5-6-9-19/h12-14H,3-11H2,1-2H3
• InChIKey: ONILVRUXKXPFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-2-(pyrrolidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-(4-isopropyl-1,3-thiazole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperidine
• 别名: 1-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-2-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20948912
• LogD (pH = 7.4): 1.9724134
• Log P: 3.0170434
• 摩尔折射率: 90.7806 cm^3
• 极化性: 34.887512 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.59
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3