5-(3-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 367964
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)C(c1cccnc1)O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H33N3O3/c33-26-10-14-29(31-26,19-23-7-3-6-21-5-1-2-9-25(21)23)15-11-27(34)32-17-12-22(13-18-32)28(35)24-8-4-16-30-20-24/h1-9,16,20,22,28,35H,10-15,17-19H2,(H,31,33)
• InChIKey: AEPHPUHVRYUFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-(3-{4-[hydroxy(pyridin-3-yl)methyl]piperidin-1-yl}-3-oxopropyl)-5-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 5-(3-{4-[hydroxy(3-pyridinyl)methyl]-1-piperidinyl}-3-oxopropyl)-5-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.843517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.338653
• LogD (pH = 7.4): 2.395051
• Log P: 2.3958325
• 摩尔折射率: 135.4583 cm^3
• 极化性: 53.892456 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.37
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7