3-phenyl-1-{1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 572008
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(c(n(nc1C)C)C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1c(C)nn(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-16-20(17(2)23(3)22-16)15-24-13-7-10-19(14-24)21(25)12-11-18-8-5-4-6-9-18/h4-6,8-9,19H,7,10-15H2,1-3H3
• InChIKey: AIDHAGPBYMQYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 3-phenyl-1-{1-[(trimethylpyrazol-4-yl)methyl]piperidin-3-yl}propan-1-one
• 别名: 3-phenyl-1-{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-1-propanone

理论计算性质

JChem

• Acid pKa: 18.955812
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83164346
• LogD (pH = 7.4): 2.6055093
• Log P: 3.5109863
• 摩尔折射率: 114.3472 cm^3
• 极化性: 39.46831 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.95
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6