ethyl 4-(3-{[2-(4-methoxyphenyl)acetamido]methyl}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 787642
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)OCC)CCC(N2CC(CNC(=O)Cc3ccc(cc3)OC)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CNC(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H35N3O4/c1-3-30-23(28)25-13-10-20(11-14-25)26-12-4-5-19(17-26)16-24-22(27)15-18-6-8-21(29-2)9-7-18/h6-9,19-20H,3-5,10-17H2,1-2H3,(H,24,27)
• InChIKey: UGORYTNJSFHTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[2-(4-methoxyphenyl)acetamido]methyl}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{[2-(4-methoxyphenyl)acetamido]methyl}piperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 3-({[(4-methoxyphenyl)acetyl]amino}methyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 15.596063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6530774
• LogD (pH = 7.4): -0.1532091
• Log P: 1.6288195
• 摩尔折射率: 116.8125 cm^3
• 极化性: 45.494354 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: 2.03
• LOG S: -4.74
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5