ethyl 1-[3-(1H-indol-3-yl)propanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 318092
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2)CC1CCCCO1
• InChI: InChI=1S/C25H34N2O4/c1-2-30-24(29)25(17-20-7-5-6-16-31-20)12-14-27(15-13-25)23(28)11-10-19-18-26-22-9-4-3-8-21(19)22/h3-4,8-9,18,20,26H,2,5-7,10-17H2,1H3
• InChIKey: SHEZQGLRSXHNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(1H-indol-3-yl)propanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(1H-indol-3-yl)propanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(1H-indol-3-yl)propanoyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.487711
• LogD (pH = 7.4): 3.487711
• Log P: 3.487711
• 摩尔折射率: 120.1624 cm^3
• 极化性: 48.04212 Å^3
• 极化表面积: 71.63 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.77
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 6