4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 586650
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(C(=O)N2CCC(CC2)(c2ccccc2)O)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-20-13-18(16-25(20)15-17-5-4-10-23-14-17)21(27)24-11-8-22(28,9-12-24)19-6-2-1-3-7-19/h1-7,10,14,18,28H,8-9,11-13,15-16H2
• InChIKey: CZWQWYNQMZLXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(4-hydroxy-4-phenyl-1-piperidinyl)carbonyl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.997465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06395581
• LogD (pH = 7.4): 0.13522062
• Log P: 0.13623038
• 摩尔折射率: 105.5383 cm^3
• 极化性: 40.855362 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4