ethyl 4-[3-(naphthalene-1-carbonyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 750777
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(C2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H30N2O3/c1-2-29-24(28)25-15-12-20(13-16-25)26-14-6-9-19(17-26)23(27)22-11-5-8-18-7-3-4-10-21(18)22/h3-5,7-8,10-11,19-20H,2,6,9,12-17H2,1H3
• InChIKey: ICEGCWSIACCNFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(naphthalene-1-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(naphthalene-1-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(1-naphthoyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 16.281916
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39459404
• LogD (pH = 7.4): 2.1107752
• Log P: 3.3927028
• 摩尔折射率: 114.5778 cm^3
• 极化性: 45.654133 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.89
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3