1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 507573
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2cc3c(cc2C)OCO3)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cc2OCOc2cc1C)n1cccn1
• InChI: InChI=1S/C18H21N3O4/c1-13-9-15-16(25-12-24-15)10-14(13)11-20-7-3-18(4-8-20,17(22)23)21-6-2-5-19-21/h2,5-6,9-10H,3-4,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: OQRJOESGHZVLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0996783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.73640525
• LogD (pH = 7.4): -0.75554883
• Log P: -0.7360003
• 摩尔折射率: 101.9576 cm^3
• 极化性: 35.191853 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.68
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4