1-({1-[2-(hydroxymethyl)pyridin-4-yl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 406255
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CCC1)CC1CN(c2cc(ncc2)CO)CCC1
• Canonical SMILES: OCc1nccc(c1)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C16H23N3O2/c20-12-14-9-15(5-6-17-14)18-7-1-3-13(10-18)11-19-8-2-4-16(19)21/h5-6,9,13,20H,1-4,7-8,10-12H2
• InChIKey: PGMHILJKKWFNLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2728119
• LogD (pH = 7.4): -0.69315374
• Log P: 0.16060027
• 摩尔折射率: 81.9602 cm^3
• 极化性: 31.194569 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.66
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4