1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 758934
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(CC2)(CN2CCCC2)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1nc(cc1C)C)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-17-15-18(2)26(23-17)20-7-5-19(6-8-20)21(27)25-13-9-22(28,10-14-25)16-24-11-3-4-12-24/h5-8,15,28H,3-4,9-14,16H2,1-2H3
• InChIKey: LOXHQEHYMGHYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(1-pyrrolidinylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.328552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0783465
• LogD (pH = 7.4): -0.9752868
• Log P: 1.3542585
• 摩尔折射率: 112.2067 cm^3
• 极化性: 42.86492 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 1.93
• LOG S: -3.64
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4