ethyl 4-(3-{2-[(4-methoxy-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 608682
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: N1(C(=O)OCC)CCC(N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C24H37N3O4/c1-4-31-24(29)26-14-11-20(12-15-26)27-13-5-6-19(17-27)7-10-23(28)25-22-9-8-21(30-3)16-18(22)2/h8-9,16,19-20H,4-7,10-15,17H2,1-3H3,(H,25,28)
• InChIKey: JZILQRQKEIQDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{2-[(4-methoxy-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{2-[(4-methoxy-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 3-{3-[(4-methoxy-2-methylphenyl)amino]-3-oxopropyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 14.988185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34506458
• LogD (pH = 7.4): 1.0555644
• Log P: 2.9942555
• 摩尔折射率: 123.3453 cm^3
• 极化性: 47.247955 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.04
• LOG S: -5.79
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5