1-(4-{[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 680424
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)C(C)C)CCC(CNC2Cc3c(ccc(c3)OC)CC2)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCC1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-15(2)21(24)23-10-8-16(9-11-23)14-22-19-6-4-17-5-7-20(25-3)13-18(17)12-19/h5,7,13,15-16,19,22H,4,6,8-12,14H2,1-3H3
• InChIKey: VUGRBXGFVUFFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl}piperidin-1-yl)-2-methylpropan-1-one
• 别名: N-[(1-isobutyrylpiperidin-4-yl)methyl]-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06671847
• LogD (pH = 7.4): 0.39591256
• Log P: 3.164632
• 摩尔折射率: 101.8467 cm^3
• 极化性: 39.752598 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.47
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5