1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 421504
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(C(=O)N2CCC(CC2)(Cn2cncc2)O)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C21H28N4O2/c1-17(25-10-6-18-4-2-3-5-19(18)14-25)20(26)24-11-7-21(27,8-12-24)15-23-13-9-22-16-23/h2-5,9,13,16-17,27H,6-8,10-12,14-15H2,1H3
• InChIKey: TXQHAXKGZMAPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[2-(3,4-dihydro-2(1H)-isoquinolinyl)propanoyl]-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8046572
• LogD (pH = 7.4): 0.32622597
• Log P: 0.79044336
• 摩尔折射率: 105.6588 cm^3
• 极化性: 40.570595 Å^3
• 极化表面积: 61.6 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: 1.56
• LOG S: -3.22
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4