ethyl 4-(2-phenoxyethyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 582192
• 分子式: C24H33N3O3S
• 平均质量: 443.60212
• 单一同位素质量: 443.22426293
• SMILES: c1(ncc(s1)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)N1CCCC1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C24H33N3O3S/c1-2-29-22(28)24(12-17-30-20-8-4-3-5-9-20)10-15-26(16-11-24)19-21-18-25-23(31-21)27-13-6-7-14-27/h3-5,8-9,18H,2,6-7,10-17,19H2,1H3
• InChIKey: VWLBBSZBPIXYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2542508
• LogD (pH = 7.4): 3.9413617
• Log P: 4.377835
• 摩尔折射率: 124.2263 cm^3
• 极化性: 47.9692 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.8
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8