({5-[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 556202
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc3c(cc2)CCC3)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C21H29N5O/c1-24(2)14-19-22-23-20(25(19)3)18-8-5-11-26(13-18)21(27)17-10-9-15-6-4-7-16(15)12-17/h9-10,12,18H,4-8,11,13-14H2,1-3H3
• InChIKey: BBJDRIBCEWQEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(2,3-dihydro-1H-inden-5-ylcarbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94926226
• LogD (pH = 7.4): 1.9357288
• Log P: 1.9869157
• 摩尔折射率: 109.8313 cm^3
• 极化性: 40.616386 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.17
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4