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

• ChemBase编号: 403411
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N1CCC(N2Cc3c(CC2)cccc3)CC1)[C@H]1NC(=O)CCC1
• Canonical SMILES: O=C1CCC[C@H](N1)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O2/c24-19-7-3-6-18(21-19)20(25)22-12-9-17(10-13-22)23-11-8-15-4-1-2-5-16(15)14-23/h1-2,4-5,17-18H,3,6-14H2,(H,21,24)/t18-/m0/s1
• InChIKey: LQRKMUIWJPJOOW-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.63469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1814132
• LogD (pH = 7.4): -0.5596693
• Log P: 0.98647624
• 摩尔折射率: 97.6777 cm^3
• 极化性: 37.785328 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: 0.53
• LOG S: -2.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2