4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(propan-2-yl)piperidine

• ChemBase编号: 840546
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)C1CCN(CC1)C(C)C)OC
• InChI: InChI=1S/C21H32N2O3/c1-15(2)22-10-7-16(8-11-22)21(24)23-12-9-17(14-23)19-13-18(25-3)5-6-20(19)26-4/h5-6,13,15-17H,7-12,14H2,1-4H3
• InChIKey: GLGSSQQKYYYFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(propan-2-yl)piperidine
• IUPAC传统名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-isopropylpiperidine
• 别名: 4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}-1-isopropylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0689915
• LogD (pH = 7.4): 0.33991975
• Log P: 2.2663043
• 摩尔折射率: 104.187 cm^3
• 极化性: 40.57727 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.95
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5