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

• ChemBase编号: 514783
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: n1c(sc(c1)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(s1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H28N2O3S/c1-4-26-20(24)21(13-17-6-5-7-18(12-17)25-3)8-10-23(11-9-21)15-19-14-22-16(2)27-19/h5-7,12,14H,4,8-11,13,15H2,1-3H3
• InChIKey: QAXPCPCYVBHPST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1456751
• LogD (pH = 7.4): 2.866187
• Log P: 3.3814678
• 摩尔折射率: 107.5937 cm^3
• 极化性: 41.954754 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.25
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5