1-(furan-2-ylmethyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 839844
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C20H27N3O3/c1-16-6-2-9-19(24)23(16)12-5-10-21-20(25)17-7-3-11-22(14-17)15-18-8-4-13-26-18/h2,4,6,8-9,13,17H,3,5,7,10-12,14-15H2,1H3,(H,21,25)
• InChIKey: UIFPXOBYGHSQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.462238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9933454
• LogD (pH = 7.4): -0.2594889
• Log P: 0.95168626
• 摩尔折射率: 103.5959 cm^3
• 极化性: 38.663597 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.58
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 7