ethyl 3-[(2-methylphenyl)methyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 538804
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C1(CN(C(=O)CN2C(=O)CCCC2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN1CCCCC1=O)Cc1ccccc1C
• InChI: InChI=1S/C23H32N2O4/c1-3-29-22(28)23(15-19-10-5-4-9-18(19)2)12-8-14-25(17-23)21(27)16-24-13-7-6-11-20(24)26/h4-5,9-10H,3,6-8,11-17H2,1-2H3
• InChIKey: JTCMSEXJBIENKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(2-oxo-1-piperidinyl)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.468338
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5865567
• LogD (pH = 7.4): 2.5865567
• Log P: 2.5865567
• 摩尔折射率: 111.4396 cm^3
• 极化性: 43.290985 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -2.13
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5