1-(4-hydroxypiperidin-1-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase编号: 642019
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(n(nnn1)CCCC(=O)N1CCC(CC1)O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: OC1CCN(CC1)C(=O)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N6O2/c27-18-8-12-25(13-9-18)20(28)6-3-10-26-19(21-22-23-26)15-24-11-7-16-4-1-2-5-17(16)14-24/h1-2,4-5,18,27H,3,6-15H2
• InChIKey: BXWWCQVXZKDWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-(4-hydroxypiperidin-1-yl)butan-1-one
• 别名: 1-{4-[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1H-tetrazol-1-yl]butanoyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3604003
• LogD (pH = 7.4): -0.036127254
• Log P: 0.093762904
• 摩尔折射率: 120.2054 cm^3
• 极化性: 40.759796 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.69
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6