N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 575951
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H24N4O4/c1-14-4-6-19(30-14)17-12-18(25-24-17)22(27)26-8-2-3-16(13-26)23-15-5-7-20-21(11-15)29-10-9-28-20/h4-7,11-12,16,23H,2-3,8-10,13H2,1H3,(H,24,25)
• InChIKey: JEZHCPKNSAAKLF-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-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 8.665695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8680084
• LogD (pH = 7.4): 2.01647
• Log P: 2.0415032
• 摩尔折射率: 113.2509 cm^3
• 极化性: 43.10129 Å^3
• 极化表面积: 92.62 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: 2
• Log P: 3.78
• LOG S: -5.94
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4