1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 757498
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O/c1-22-8-6-20(7-9-22)24-12-10-23(11-13-24)16-19-14-17-4-3-5-18(17)15-21(19)25-2/h14-15,20H,3-13,16H2,1-2H3
• InChIKey: IZAXODLUOHHGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6343076
• LogD (pH = 7.4): 0.47364736
• Log P: 2.6385825
• 摩尔折射率: 105.4463 cm^3
• 极化性: 40.886265 Å^3
• 极化表面积: 18.95 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: 2.55
• LOG S: -2.88
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4