N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 379336
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NC2CN(C3CCN(CC3)C)CCC2)cc1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C20H29N7O/c1-25-11-8-19(9-12-25)26-10-2-3-18(14-26)22-20(28)17-6-4-16(5-7-17)13-27-15-21-23-24-27/h4-7,15,18-19H,2-3,8-14H2,1H3,(H,22,28)
• InChIKey: OIFCVIXUMZUBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.103843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0694294
• LogD (pH = 7.4): -1.4032816
• Log P: 0.66251636
• 摩尔折射率: 122.8037 cm^3
• 极化性: 41.436382 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.33
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5