N-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine

• ChemBase编号: 363115
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CC(Nc3cc4c(OCO4)cc3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H24N4O2/c1-3-14-10-20-13(2)21-19(14)23-8-4-5-16(11-23)22-15-6-7-17-18(9-15)25-12-24-17/h6-7,9-10,16,22H,3-5,8,11-12H2,1-2H3
• InChIKey: IFEBLJFUIMGDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-amine
• 别名: N-1,3-benzodioxol-5-yl-1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• LogD (pH = 7.4): 3.756355
• Log P: 3.777771
• 摩尔折射率: 98.9919 cm^3
• 极化性: 36.725506 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9978657

Provided by Chembridge

• Log P: 3.24
• LOG S: -4.45
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1