ethyl 4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxylate

• ChemBase编号: 614819
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)OCC)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C18H26N2O4/c1-3-24-18(22)20-11-9-14(10-12-20)7-8-17(21)19-15-5-4-6-16(13-15)23-2/h4-6,13-14H,3,7-12H2,1-2H3,(H,19,21)
• InChIKey: XKPOXIBSRCJFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxylate
• 别名: ethyl 4-{3-[(3-methoxyphenyl)amino]-3-oxopropyl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3760743
• LogD (pH = 7.4): 2.376074
• Log P: 2.3760743
• 摩尔折射率: 92.93 cm^3
• 极化性: 35.490337 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.35
• LOG S: -3.65
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7