3-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 757884
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: C(=O)(c1ncccc1O)N1CCC(CCC(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C23H27N3O3/c27-20-6-3-12-24-22(20)23(29)25-13-9-17(10-14-25)7-8-21(28)26-15-11-18-4-1-2-5-19(18)16-26/h1-6,12,17,27H,7-11,13-16H2
• InChIKey: OMSAJROFWVPXOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 2-({4-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]piperidin-1-yl}carbonyl)pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.523383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8928502
• LogD (pH = 7.4): 2.6603954
• Log P: 2.8969028
• 摩尔折射率: 111.4776 cm^3
• 极化性: 42.476814 Å^3
• 极化表面积: 73.74 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: 2.56
• LOG S: -4.25
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4