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

• ChemBase编号: 631709
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(c3ccccc3)cc2)CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)(O)c1ccccn1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H33N3O3/c34-27-13-15-29(32-27,22-23-9-11-25(12-10-23)24-6-2-1-3-7-24)16-14-28(35)33-20-17-30(36,18-21-33)26-8-4-5-19-31-26/h1-12,19,36H,13-18,20-22H2,(H,32,34)
• InChIKey: XMRZKGRQSRMLIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.314481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8021052
• LogD (pH = 7.4): 2.8422925
• Log P: 2.8428323
• 摩尔折射率: 139.1737 cm^3
• 极化性: 55.499405 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: 2.01
• LOG S: -4.92
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7