3-(2-methylphenyl)-3-phenyl-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 590265
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: C(=O)(N1CCC(N2CCCC2)CC1)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C25H32N2O/c1-20-9-5-6-12-23(20)24(21-10-3-2-4-11-21)19-25(28)27-17-13-22(14-18-27)26-15-7-8-16-26/h2-6,9-12,22,24H,7-8,13-19H2,1H3
• InChIKey: UDAYYRFRFJATPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-phenyl-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methylphenyl)-3-phenyl-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(2-methylphenyl)-3-phenylpropanoyl]-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.63155425
• LogD (pH = 7.4): 1.7334435
• Log P: 4.0628204
• 摩尔折射率: 116.2591 cm^3
• 极化性: 45.109066 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5