2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 741631
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: c1(cn(nc1)CCC(C)C)C(N1CCC(CN2CCOCC2)CC1)C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1)C(N1CCC(CC1)CN1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C20H34N4O3/c1-16(2)3-8-24-15-18(13-21-24)19(20(25)26)23-6-4-17(5-7-23)14-22-9-11-27-12-10-22/h13,15-17,19H,3-12,14H2,1-2H3,(H,25,26)
• InChIKey: CGCASDWWUSMURW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: [1-(3-methylbutyl)pyrazol-4-yl][4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid
• 别名: [1-(3-methylbutyl)-1H-pyrazol-4-yl][4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.6490517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.946073
• LogD (pH = 7.4): -1.2589226
• Log P: -0.9963266
• 摩尔折射率: 117.0998 cm^3
• 极化性: 41.166443 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.49
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8