1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 767205
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C15H24N4O2/c1-18(2)9-15(21)6-3-7-19(10-15)14(20)13-8-12(16-17-13)11-4-5-11/h8,11,21H,3-7,9-10H2,1-2H3,(H,16,17)
• InChIKey: SHNSHFNXCQVKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-[(dimethylamino)methyl]piperidin-3-ol
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 9.765463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.072254
• LogD (pH = 7.4): -1.4769311
• Log P: -0.2522426
• 摩尔折射率: 81.8976 cm^3
• 极化性: 30.86506 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: -1.09
• LOG S: -1.71
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4