ethyl 1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 412354
• 分子式: C23H31ClN2O4
• 平均质量: 434.95624
• 单一同位素质量: 434.19723516
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC3OCCCC3)CC2)c(nc2c(c1)CCC2)Cl
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc2CCCc2nc1Cl)CC1CCCCO1
• InChI: InChI=1S/C23H31ClN2O4/c1-2-29-22(28)23(15-17-7-3-4-13-30-17)9-11-26(12-10-23)21(27)18-14-16-6-5-8-19(16)25-20(18)24/h14,17H,2-13,15H2,1H3
• InChIKey: FFPWRTVEBMELNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4523559
• LogD (pH = 7.4): 3.4523656
• Log P: 3.4523659
• 摩尔折射率: 116.5901 cm^3
• 极化性: 44.68461 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -6.03
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4