6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]piperazin-2-one

• ChemBase编号: 415219
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(C(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)NC(=O)CNC1
• Canonical SMILES: O=C1CNCC(N1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O2/c24-18-12-20-11-17(21-18)19(25)22-9-6-16(7-10-22)23-8-5-14-3-1-2-4-15(14)13-23/h1-4,16-17,20H,5-13H2,(H,21,24)
• InChIKey: BHMAVUGBGOQSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]piperazin-2-one
• IUPAC传统名: 6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]piperazin-2-one
• 别名: 6-{[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.196924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.413164
• LogD (pH = 7.4): -1.9305944
• Log P: -0.3481698
• 摩尔折射率: 96.3467 cm^3
• 极化性: 37.472393 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.9
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2