4-[(4-{4-[(oxolan-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 738272
• 分子式: C21H33N5O4
• 平均质量: 419.51782
• 单一同位素质量: 419.25325456
• SMILES: c1(c(CN2CCC(N3CCC(C(=O)NCC4OCCC4)CC3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1c[nH]nc1C(=O)O)NCC1CCCO1
• InChI: InChI=1S/C21H33N5O4/c27-20(22-13-18-2-1-11-30-18)15-3-9-26(10-4-15)17-5-7-25(8-6-17)14-16-12-23-24-19(16)21(28)29/h12,15,17-18H,1-11,13-14H2,(H,22,27)(H,23,24)(H,28,29)
• InChIKey: SXABTTHALCMBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{4-[(oxolan-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-[(4-{4-[(oxolan-2-ylmethyl)carbamoyl]piperidin-1-yl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-[(4-{[(tetrahydrofuran-2-ylmethyl)amino]carbonyl}-1,4'-bipiperidin-1'-yl)methyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.775089
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.5617802
• LogD (pH = 7.4): -2.5855994
• Log P: -2.5558965
• 摩尔折射率: 113.9789 cm^3
• 极化性: 43.59938 Å^3
• 极化表面积: 110.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.85
• LOG S: -2.84
• 极化表面积: 110.79 Å^2
• 可自由旋转的化学键: 7