3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 863892
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc2CCCc2[nH]c1=O)CC=C(C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)7-9-20(13-23)8-4-10-22(12-20)19(25)16-11-15-5-3-6-17(15)21-18(16)24/h7,11,23H,3-6,8-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: BVBURFHDMDJCLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-{[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.963317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2764566
• LogD (pH = 7.4): 1.2763541
• Log P: 1.2764592
• 摩尔折射率: 100.5461 cm^3
• 极化性: 37.693806 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.14
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4