ethyl 4-(cyclopropylmethyl)-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 631960
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(C(Cc2cnccc2)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cc1cccnc1)C)CC1CC1
• InChI: InChI=1S/C20H30N2O2/c1-3-24-19(23)20(14-17-6-7-17)8-11-22(12-9-20)16(2)13-18-5-4-10-21-15-18/h4-5,10,15-17H,3,6-9,11-14H2,1-2H3
• InChIKey: SMRFIPCODLCEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[1-methyl-2-(3-pyridinyl)ethyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32617432
• LogD (pH = 7.4): 2.085188
• Log P: 3.2464638
• 摩尔折射率: 95.9666 cm^3
• 极化性: 37.81046 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.0
• LOG S: -2.37
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6