N-[2-(2-oxopiperidin-1-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 483186
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCN1CCCCC1=O
• InChI: InChI=1S/C20H27N7O2/c28-19(21-9-12-26-10-4-3-7-20(26)29)15-27-18(22-23-24-27)14-25-11-8-16-5-1-2-6-17(16)13-25/h1-2,5-6H,3-4,7-15H2,(H,21,28)
• InChIKey: BMNNMTAASOBPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxopiperidin-1-yl)ethyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• 别名: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(2-oxo-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.019022
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4188935
• LogD (pH = 7.4): -0.06360714
• Log P: -0.0565362
• 摩尔折射率: 121.9166 cm^3
• 极化性: 41.3643 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.7
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7