5-{[1-(1-butanoylpiperidin-4-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 648625
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C2CCN(C(=O)CCC)CC2)CC(Cc2c[nH]c(=O)cc2)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCC(C1)Cc1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H29N3O2/c1-2-3-19(24)21-10-7-17(8-11-21)22-9-6-16(14-22)12-15-4-5-18(23)20-13-15/h4-5,13,16-17H,2-3,6-12,14H2,1H3,(H,20,23)
• InChIKey: LTWNEUKGHAZVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(1-butanoylpiperidin-4-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{[1-(1-butanoylpiperidin-4-yl)pyrrolidin-3-yl]methyl}-1H-pyridin-2-one
• 别名: 5-{[1-(1-butyryl-4-piperidinyl)-3-pyrrolidinyl]methyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.650126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7392757
• LogD (pH = 7.4): -1.7581755
• Log P: 0.5999712
• 摩尔折射率: 96.875 cm^3
• 极化性: 36.99744 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.62
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5