2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase编号: 636134
• 分子式: C22H33N7O
• 平均质量: 411.54372
• 单一同位素质量: 411.27465871
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H33N7O/c1-18-9-14-27(15-10-18)16-21-24-25-26-29(21)17-22(30)23-11-5-13-28-12-4-7-19-6-2-3-8-20(19)28/h2-3,6,8,18H,4-5,7,9-17H2,1H3,(H,23,30)
• InChIKey: BZAJHXQMLBBIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.344711
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61282325
• LogD (pH = 7.4): 1.807082
• Log P: 1.8535585
• 摩尔折射率: 132.192 cm^3
• 极化性: 44.952507 Å^3
• 极化表面积: 79.18 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: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.03
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8