1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 530540
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnn(c1C1CC1)C)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-23-21(17-9-10-17)19(13-22-23)15-24-11-5-8-18(14-24)20(25)12-16-6-3-2-4-7-16/h2-4,6-7,13,17-18H,5,8-12,14-15H2,1H3
• InChIKey: CEUFHYAYZSQEFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401732
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82836485
• LogD (pH = 7.4): 2.5985203
• Log P: 3.3588166
• 摩尔折射率: 112.3481 cm^3
• 极化性: 38.81378 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: 2.62
• LOG S: -2.89
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6