3-methyl-1-{1-[6-(propylamino)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 625802
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2cnc(NCCC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CCCNc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C19H29N3O2/c1-4-9-20-18-8-7-15(12-21-18)19(24)22-10-5-6-16(13-22)17(23)11-14(2)3/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3,(H,20,21)
• InChIKey: XPQSPGBDJZBCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(propylamino)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(propylamino)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-(1-{[6-(propylamino)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 19.91916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8623328
• LogD (pH = 7.4): 2.988998
• Log P: 2.990899
• 摩尔折射率: 98.1083 cm^3
• 极化性: 36.686596 Å^3
• 极化表面积: 62.3 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: 2.68
• LOG S: -3.91
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7