4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 479072
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2oc(cc2)C2OCCCC2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1ccc(o1)C1CCCCO1)C(=O)O
• InChI: InChI=1S/C20H27N3O4/c1-15-12-21-23(13-15)20(19(24)25)7-9-22(10-8-20)14-16-5-6-18(27-16)17-4-2-3-11-26-17/h5-6,12-13,17H,2-4,7-11,14H2,1H3,(H,24,25)
• InChIKey: QXRYQPVBHSDZPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5187345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5917357
• LogD (pH = 7.4): -0.6271672
• Log P: -0.5903113
• 摩尔折射率: 111.8384 cm^3
• 极化性: 38.76024 Å^3
• 极化表面积: 80.73 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: 1
• Log P: 2.05
• LOG S: -5.74
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 5