3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 356407
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c25-20-18(12-15-6-1-2-9-19(15)23-20)21(26)24-11-5-8-17(13-24)27-14-16-7-3-4-10-22-16/h3-4,7,10,12,17H,1-2,5-6,8-9,11,13-14H2,(H,23,25)
• InChIKey: PORAYMXXVPBLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.192034
• LogD (pH = 7.4): 1.1999667
• Log P: 1.2001753
• 摩尔折射率: 103.3473 cm^3
• 极化性: 39.3386 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.27
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4