ethyl 4-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 562053
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)OCC)CCC(CC1)NCCN1c2c(CC1)cccc2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C18H27N3O2/c1-2-23-18(22)21-12-8-16(9-13-21)19-10-14-20-11-7-15-5-3-4-6-17(15)20/h3-6,16,19H,2,7-14H2,1H3
• InChIKey: PJQQYTSAOZHBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(2,3-dihydroindol-1-yl)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2135584
• LogD (pH = 7.4): -0.30038705
• Log P: 1.9865743
• 摩尔折射率: 92.6151 cm^3
• 极化性: 35.457226 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.02
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6