4-[4-benzyl-4-(hydroxymethyl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 375376
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C1(C(=O)N2CCC(Cc3ccccc3)(CC2)CO)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1CN(C(=O)C1)Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-18-24(15-19-4-2-1-3-5-19)8-12-26(13-9-24)23(30)21-14-22(29)27(17-21)16-20-6-10-25-11-7-20/h1-7,10-11,21,28H,8-9,12-18H2
• InChIKey: GUESJJGVMIJAIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7953588
• LogD (pH = 7.4): 0.90334314
• Log P: 0.9049628
• 摩尔折射率: 114.9482 cm^3
• 极化性: 44.46426 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.31
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6