ethyl 1-[(6-methylpyridin-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 524223
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(n1)C)CC1CCCCO1
• InChI: InChI=1S/C21H32N2O3/c1-3-25-20(24)21(15-19-9-4-5-14-26-19)10-12-23(13-11-21)16-18-8-6-7-17(2)22-18/h6-8,19H,3-5,9-16H2,1-2H3
• InChIKey: BKTHKBFVBCAXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-methylpyridin-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6-methylpyridin-2-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-methyl-2-pyridinyl)methyl]-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): 1.0541569
• LogD (pH = 7.4): 2.4450889
• Log P: 2.602789
• 摩尔折射率: 102.0068 cm^3
• 极化性: 40.34068 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: 2.81
• LOG S: -3.01
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5