4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 319751
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(C(=O)N2CCC(c3cc(O)ccc3)CC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)C1CN(C(=O)C1)Cc1ccncc1
• InChI: InChI=1S/C22H25N3O3/c26-20-3-1-2-18(12-20)17-6-10-24(11-7-17)22(28)19-13-21(27)25(15-19)14-16-4-8-23-9-5-16/h1-5,8-9,12,17,19,26H,6-7,10-11,13-15H2
• InChIKey: UVWFUIKCLSKKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(3-hydroxyphenyl)-1-piperidinyl]carbonyl}-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 9.454683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0279009
• LogD (pH = 7.4): 1.1321431
• Log P: 1.1375529
• 摩尔折射率: 106.0783 cm^3
• 极化性: 40.84347 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: 0.97
• LOG S: -0.92
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4