2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 397326
• 分子式: C19H35N7O2
• 平均质量: 393.5269
• 单一同位素质量: 393.2852234
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCC1CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)CNC(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C19H35N7O2/c1-28-12-11-25-10-6-7-17(14-25)13-20-19(27)16-26-18(21-22-23-26)15-24-8-4-2-3-5-9-24/h17H,2-16H2,1H3,(H,20,27)
• InChIKey: RUMCPDRFAVZFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-{[1-(2-methoxyethyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.384249
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2828
• LogD (pH = 7.4): -1.4833237
• Log P: 0.038914576
• 摩尔折射率: 122.1646 cm^3
• 极化性: 42.06156 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.83
• LOG S: -0.83
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 8