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

• ChemBase编号: 430812
• 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)NC1CN(Cc2ccccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H33N7O/c1-18-9-12-27(13-10-18)16-21-24-25-26-29(21)17-22(30)23-20-8-5-11-28(15-20)14-19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3,(H,23,30)
• InChIKey: XDOANZAJIGBPGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9157969
• LogD (pH = 7.4): 0.76507086
• Log P: 1.608059
• 摩尔折射率: 130.7413 cm^3
• 极化性: 45.410736 Å^3
• 极化表面积: 79.18 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: 2.99
• LOG S: -2.2
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7