5-{3-[3-(2-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 343826
• 分子式: C31H36N2O3
• 平均质量: 484.62914
• 单一同位素质量: 484.27259302
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC(C1)COc1ccccc1C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H36N2O3/c1-23-8-2-5-14-28(23)36-22-24-9-7-19-33(21-24)30(35)16-18-31(17-15-29(34)32-31)20-26-12-6-11-25-10-3-4-13-27(25)26/h2-6,8,10-14,24H,7,9,15-22H2,1H3,(H,32,34)
• InChIKey: BNEPVIAQBWCKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(2-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-{3-[3-(2-methylphenoxymethyl)piperidin-1-yl]-3-oxopropyl}-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 5-(3-{3-[(2-methylphenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-5-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.442175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.718394
• LogD (pH = 7.4): 4.7183943
• Log P: 4.7183943
• 摩尔折射率: 142.5347 cm^3
• 极化性: 56.64265 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 4.87
• LOG S: -5.2
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8