3-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 434295
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(C(=O)N2CC(N3Cc4c(CC3)cccc4)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O2/c28-23-21(14-18-7-3-4-10-22(18)25-23)24(29)27-12-5-9-20(16-27)26-13-11-17-6-1-2-8-19(17)15-26/h1-2,6,8,14,20H,3-5,7,9-13,15-16H2,(H,25,28)
• InChIKey: QWTJPVLLGCMPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.964597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.347777
• LogD (pH = 7.4): 1.4173753
• Log P: 2.4418843
• 摩尔折射率: 116.3116 cm^3
• 极化性: 43.942104 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.77
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2