N,N-diethyl-1-[2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 625815
• 分子式: C18H33N7O2
• 平均质量: 379.50032
• 单一同位素质量: 379.26957333
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)Cn1nnnc1CN(C(C)C)C)CC
• InChI: InChI=1S/C18H33N7O2/c1-6-23(7-2)18(27)15-9-8-10-24(11-15)17(26)13-25-16(19-20-21-25)12-22(5)14(3)4/h14-15H,6-13H2,1-5H3
• InChIKey: QMDZWPLMJROROC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2128979
• LogD (pH = 7.4): -0.2112603
• Log P: -0.15790574
• 摩尔折射率: 117.6126 cm^3
• 极化性: 39.952488 Å^3
• 极化表面积: 87.46 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: 7
• 质子供体: 0
• Log P: 1.03
• LOG S: 0.07
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5