1-(2,3-dihydro-1H-inden-2-yl)-N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methylpiperidin-3-amine

• ChemBase编号: 315085
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(Cc2cc(Cn3ncnc3)c(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H33N5O/c1-29(15-20-9-10-26(32-2)23(12-20)16-31-19-27-18-28-31)24-8-5-11-30(17-24)25-13-21-6-3-4-7-22(21)14-25/h3-4,6-7,9-10,12,18-19,24-25H,5,8,11,13-17H2,1-2H3
• InChIKey: ZSQYZMFUTMPAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-methylpiperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08977328
• LogD (pH = 7.4): 1.3656145
• Log P: 3.819784
• 摩尔折射率: 141.3317 cm^3
• 极化性: 49.58444 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.25
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6