N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-amine

• ChemBase编号: 405746
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H26N2O4/c1-15-5-7-19-16(2)23(30-21(19)12-15)24(27)26-9-3-4-18(14-26)25-17-6-8-20-22(13-17)29-11-10-28-20/h5-8,12-13,18,25H,3-4,9-11,14H2,1-2H3
• InChIKey: UBMZJMMZACRTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4571903
• LogD (pH = 7.4): 3.6277268
• Log P: 3.6304016
• 摩尔折射率: 116.1822 cm^3
• 极化性: 44.59203 Å^3
• 极化表面积: 63.94 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: 4.61
• LOG S: -6.3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 3