2-(3-phenylpiperidin-1-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

• ChemBase编号: 631030
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H28N4O/c26-20(22-16-21(9-10-21)17-25-13-5-11-23-25)15-24-12-4-8-19(14-24)18-6-2-1-3-7-18/h1-3,5-7,11,13,19H,4,8-10,12,14-17H2,(H,22,26)
• InChIKey: LLVOYDUHWBJEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpiperidin-1-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• IUPAC传统名: 2-(3-phenylpiperidin-1-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide
• 别名: 2-(3-phenyl-1-piperidinyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.593783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0792228
• LogD (pH = 7.4): 1.7757564
• Log P: 2.231519
• 摩尔折射率: 114.3151 cm^3
• 极化性: 40.031765 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7