N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 756730
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(CN2CC(Nc3cc4c(OCCO4)cc3)CCC2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)12-25-15-22-11-19(25)14-24-7-3-4-18(13-24)23-17-5-6-20-21(10-17)27-9-8-26-20/h5-6,10-11,15-16,18,23H,3-4,7-9,12-14H2,1-2H3
• InChIKey: DASGFGLCPTUNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29322258
• LogD (pH = 7.4): 1.8767099
• Log P: 2.437349
• 摩尔折射率: 108.5253 cm^3
• 极化性: 41.31287 Å^3
• 极化表面积: 51.55 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.45
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 6