4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(piperidin-3-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 752640
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(CC1)CC1CNCCC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)CC1CCCNC1)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C19H26N4O3/c24-18(25)19(23-9-5-16(21-23)17-4-2-12-26-17)6-10-22(11-7-19)14-15-3-1-8-20-13-15/h2,4-5,9,12,15,20H,1,3,6-8,10-11,13-14H2,(H,24,25)
• InChIKey: CWXWKRNJGRLOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(piperidin-3-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(piperidin-3-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-(piperidin-3-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9034333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.014285
• LogD (pH = 7.4): -2.2691717
• Log P: -1.2769685
• 摩尔折射率: 108.5676 cm^3
• 极化性: 39.16765 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -5.7
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5