N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 707703
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(C1CN(C3Cc4c(C3)cccc4)CCC1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H25N5O/c1-26(22(28)17-8-9-20-21(13-17)24-25-23-20)18-7-4-10-27(14-18)19-11-15-5-2-3-6-16(15)12-19/h2-3,5-6,8-9,13,18-19H,4,7,10-12,14H2,1H3,(H,23,24,25)
• InChIKey: QXIPLFJGWQHGBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.071175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17725624
• LogD (pH = 7.4): 1.8230426
• Log P: 2.2176874
• 摩尔折射率: 110.5076 cm^3
• 极化性: 42.695004 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3