ethyl 4-(oxan-2-ylmethyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 649719
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccnc1)CC1CCCCO1
• InChI: InChI=1S/C20H30N2O3/c1-2-24-19(23)20(14-18-7-3-4-13-25-18)8-11-22(12-9-20)16-17-6-5-10-21-15-17/h5-6,10,15,18H,2-4,7-9,11-14,16H2,1H3
• InChIKey: FLADMPUUDZEOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-(pyridin-3-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-pyridinylmethyl)-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): 0.23050298
• LogD (pH = 7.4): 1.92941
• Log P: 2.389947
• 摩尔折射率: 97.9375 cm^3
• 极化性: 38.57502 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.0
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5