1-[2-(4-methoxyphenyl)ethyl]-5-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 407222
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCc2ccccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C28H36N2O3/c1-33-26-12-9-23(10-13-26)17-20-30-21-25(11-14-27(30)31)28(32)29-18-15-24(16-19-29)8-7-22-5-3-2-4-6-22/h2-6,9-10,12-13,24-25H,7-8,11,14-21H2,1H3
• InChIKey: KBWBODFGTKYADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-[4-(2-phenylethyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.123486
• LogD (pH = 7.4): 4.1234865
• Log P: 4.1234865
• 摩尔折射率: 131.2755 cm^3
• 极化性: 50.949677 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: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7