N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 750841
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H29N3O2/c1-15-7-5-9-18(23)21(15)14-6-12-19-17(22)11-10-16-8-3-4-13-20(16)2/h5,7,9,16H,3-4,6,8,10-14H2,1-2H3,(H,19,22)
• InChIKey: SCFFUFCWJDMPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.106335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5359633
• LogD (pH = 7.4): -1.258802
• Log P: 0.85173887
• 摩尔折射率: 95.7157 cm^3
• 极化性: 35.884163 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.37
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7