[(5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 402569
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)CN(C)C)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C22H33N5O/c1-25(2)15-21-23-24-22(26(21)3)16-8-10-27(11-9-16)14-19-12-17-6-5-7-18(17)13-20(19)28-4/h12-13,16H,5-11,14-15H2,1-4H3
• InChIKey: CQPKQGRQYAMTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5089077
• LogD (pH = 7.4): 1.2850868
• Log P: 2.3167415
• 摩尔折射率: 116.1194 cm^3
• 极化性: 43.59152 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.29
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6