ethyl 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 425963
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)Cc1nc(sc1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C23H30N2O3S/c1-3-28-22(27)23(11-7-10-19-8-5-4-6-9-19)12-14-25(15-13-23)21(26)16-20-17-29-18(2)24-20/h4-6,8-9,17H,3,7,10-16H2,1-2H3
• InChIKey: ODQYJXARGXLAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0170913
• LogD (pH = 7.4): 4.018431
• Log P: 4.0184484
• 摩尔折射率: 114.5569 cm^3
• 极化性: 44.570892 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.72
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7