4-(2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}ethyl)morpholine

• ChemBase编号: 388868
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCN(CCN2CCOCC2)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-25-21-16-19-4-2-3-18(19)15-20(21)17-24-9-7-22(8-10-24)5-6-23-11-13-26-14-12-23/h15-16H,2-14,17H2,1H3
• InChIKey: SVQNOVDBLRUCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}ethyl)morpholine
• 别名: 4-(2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0806898
• LogD (pH = 7.4): 1.4724118
• Log P: 2.4119205
• 摩尔折射率: 107.0888 cm^3
• 极化性: 41.559532 Å^3
• 极化表面积: 28.18 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: 1.72
• LOG S: -2.28
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6