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

• ChemBase编号: 641532
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H25N5O3/c1-26-8-3-5-19(26)17-13-18(25-24-17)22(28)27-9-2-4-16(14-27)23-15-6-7-20-21(12-15)30-11-10-29-20/h3,5-8,12-13,16,23H,2,4,9-11,14H2,1H3,(H,24,25)
• InChIKey: VCUPCOFERIGYOV-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-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.346836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8319715
• LogD (pH = 7.4): 1.9978226
• Log P: 2.0052564
• 摩尔折射率: 115.2433 cm^3
• 极化性: 43.910614 Å^3
• 极化表面积: 84.41 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: 3.2
• LOG S: -5.68
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 4