N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 506743
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cn(nc1)C)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H24N4O2/c1-21-11-14(10-19-21)12-22-6-2-3-16(13-22)20-15-4-5-17-18(9-15)24-8-7-23-17/h4-5,9-11,16,20H,2-3,6-8,12-13H2,1H3
• InChIKey: HDIZTPLFPIUJGO-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-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methyl-1H-pyrazol-4-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): -0.98054224
• LogD (pH = 7.4): 0.7924483
• Log P: 1.5956987
• 摩尔折射率: 105.9555 cm^3
• 极化性: 35.783775 Å^3
• 极化表面积: 51.55 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.27
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4