2-(4-hydroxypiperidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 665679
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2c(CNC(=O)CN3CCC(CC3)O)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: OC1CCN(CC1)CC(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O2/c27-20-8-11-25(12-9-20)16-21(28)24-14-18-6-3-10-23-22(18)26-13-7-17-4-1-2-5-19(17)15-26/h1-6,10,20,27H,7-9,11-16H2,(H,24,28)
• InChIKey: IUETUKOHBIQOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.9272375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8564844
• LogD (pH = 7.4): 1.1901222
• Log P: 1.3766096
• 摩尔折射率: 111.6359 cm^3
• 极化性: 42.231544 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.45
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5