1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 723996
• 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)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1cnn(c1C1CC1)C)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-16(25)21(19-6-4-3-5-7-19)10-12-24(13-11-21)15-18-14-22-23(2)20(18)17-8-9-17/h3-7,14,17H,8-13,15H2,1-2H3
• InChIKey: VTTIARUHHFCVGW-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]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.5772
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44615054
• LogD (pH = 7.4): 2.2200866
• Log P: 3.0583878
• 摩尔折射率: 112.3762 cm^3
• 极化性: 38.812798 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.55
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5