methyl 4-oxo-4-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}butanoate

• ChemBase编号: 479893
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC(=O)OC)CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H32N2O3/c1-27-22(26)8-7-21(25)24-15-11-19(12-16-24)20-10-14-23(17-20)13-9-18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3
• InChIKey: UFFSVDWNGKDCTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}butanoate
• IUPAC传统名: methyl 4-oxo-4-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}butanoate
• 别名: methyl 4-oxo-4-{4-[1-(2-phenylethyl)-3-pyrrolidinyl]-1-piperidinyl}butanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3297453
• LogD (pH = 7.4): -0.59572184
• Log P: 2.1464167
• 摩尔折射率: 106.9764 cm^3
• 极化性: 41.757915 Å^3
• 极化表面积: 49.85 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: 2.73
• LOG S: -3.54
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7