1-({4-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 753761
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(CN2CCC(C(=O)N)CC2)cc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C25H33N3O3/c26-25(30)21-10-12-27(13-11-21)15-19-5-7-24(8-6-19)31-18-23(29)17-28-14-9-20-3-1-2-4-22(20)16-28/h1-8,21,23,29H,9-18H2,(H2,26,30)
• InChIKey: HJVKSQRLLRTSSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carboxamide
• 别名: 1-{4-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.075954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.397296
• LogD (pH = 7.4): 0.10256375
• Log P: 2.1758106
• 摩尔折射率: 123.1718 cm^3
• 极化性: 47.880405 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -1.65
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 8