4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase编号: 617217
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2ncsc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ncsc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O3S/c1-26-18-4-5-19(21(25)24-8-2-3-9-24)20(12-18)27-17-6-10-23(11-7-17)13-16-14-28-15-22-16/h4-5,12,14-15,17H,2-3,6-11,13H2,1H3
• InChIKey: XRGWJKMWTCNMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-(1,3-thiazol-4-ylmethyl)piperidine
• 别名: 4-[5-methoxy-2-(pyrrolidin-1-ylcarbonyl)phenoxy]-1-(1,3-thiazol-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.735227
• LogD (pH = 7.4): 1.7913289
• Log P: 1.853237
• 摩尔折射率: 110.1471 cm^3
• 极化性: 42.22675 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.48
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6