ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 832793
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: n1c(sc(c1)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C22H30N2O2S/c1-3-26-21(25)22(11-7-10-19-8-5-4-6-9-19)12-14-24(15-13-22)17-20-16-23-18(2)27-20/h4-6,8-9,16H,3,7,10-15,17H2,1-2H3
• InChIKey: WDDPZZJXKJWGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-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): 2.1835637
• LogD (pH = 7.4): 3.9063833
• Log P: 4.4282765
• 摩尔折射率: 110.3325 cm^3
• 极化性: 43.039207 Å^3
• 极化表面积: 42.43 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: 4.39
• LOG S: -4.19
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7