1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 340010
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c1-19-7-5-6-10-22(19)24(28)13-16-26(18-24)23(27)17-25-14-11-21(12-15-25)20-8-3-2-4-9-20/h2-10,21,28H,11-18H2,1H3
• InChIKey: GLTGTUMYNGLASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 3-(2-methylphenyl)-1-[(4-phenyl-1-piperidinyl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.660326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77392
• LogD (pH = 7.4): 2.491758
• Log P: 2.9995146
• 摩尔折射率: 112.8762 cm^3
• 极化性: 43.77309 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.72
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4