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

• ChemBase编号: 418700
• 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)C1CN(C(C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C18H29N3O2/c1-14(2)20-11-5-8-16(13-20)18(23)19-10-6-12-21-15(3)7-4-9-17(21)22/h4,7,9,14,16H,5-6,8,10-13H2,1-3H3,(H,19,23)
• InChIKey: LQNOVDYYNGZILV-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]-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]piperidine-3-carboxamide
• 别名: 1-isopropyl-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.031406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.487515
• LogD (pH = 7.4): -1.3682672
• Log P: 0.94034946
• 摩尔折射率: 95.7598 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.5
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6