N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethylpyrimidin-4-yl)piperidin-3-amine

• ChemBase编号: 850293
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CC(Nc3cc4c(OCCO4)cc3)CCC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N4O2/c1-2-14-11-19(21-13-20-14)23-7-3-4-16(12-23)22-15-5-6-17-18(10-15)25-9-8-24-17/h5-6,10-11,13,16,22H,2-4,7-9,12H2,1H3
• InChIKey: AVKHEHAGJGSFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethylpyrimidin-4-yl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethylpyrimidin-4-yl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(6-ethyl-4-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2170827
• LogD (pH = 7.4): 2.8243914
• Log P: 2.837339
• 摩尔折射率: 99.1342 cm^3
• 极化性: 36.802467 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.49
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4