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

• ChemBase编号: 590638
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N4O3/c25-20(19-15-4-1-5-16(15)22-23-19)24-8-2-3-14(12-24)21-13-6-7-17-18(11-13)27-10-9-26-17/h6-7,11,14,21H,1-5,8-10,12H2,(H,22,23)
• InChIKey: NHGBDGOHWMMNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 13.941118
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.813029
• LogD (pH = 7.4): 1.9835727
• Log P: 1.9862478
• 摩尔折射率: 103.6093 cm^3
• 极化性: 38.171974 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 2.35
• LOG S: -5.5
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 3