N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine

• ChemBase编号: 772250
• 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)c(c(ncn1)C)C
• Canonical SMILES: Cc1ncnc(c1C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N4O2/c1-13-14(2)20-12-21-19(13)23-7-3-4-16(11-23)22-15-5-6-17-18(10-15)25-9-8-24-17/h5-6,10,12,16,22H,3-4,7-9,11H2,1-2H3
• InChIKey: QVOAPTUKQYILNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethylpyrimidin-4-yl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(5,6-dimethyl-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): 2.0200489
• LogD (pH = 7.4): 2.6369061
• Log P: 2.6502244
• 摩尔折射率: 99.5485 cm^3
• 极化性: 36.7276 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.43
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3