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

• ChemBase编号: 615629
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCN(c2cnccc2)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H25N3O/c1-24-20-13-17-5-2-4-16(17)12-18(20)15-22-8-10-23(11-9-22)19-6-3-7-21-14-19/h3,6-7,12-14H,2,4-5,8-11,15H2,1H3
• InChIKey: XCXMMMOPQDBNCH-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-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(pyridin-3-yl)piperazine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-pyridin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2811769
• LogD (pH = 7.4): 2.9995277
• Log P: 3.2852242
• 摩尔折射率: 98.3368 cm^3
• 极化性: 37.334427 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.35
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4