N-[2-(3-phenylpiperidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 324165
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCN2CC(c3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23(20-10-8-19(9-11-20)22-12-13-25-26-22)24-14-16-27-15-4-7-21(17-27)18-5-2-1-3-6-18/h1-3,5-6,8-13,21H,4,7,14-17H2,(H,24,28)(H,25,26)
• InChIKey: KSLGWTAZBFQDQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(3-phenyl-1-piperidinyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.372812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0454962
• LogD (pH = 7.4): 2.8179991
• Log P: 3.7526093
• 摩尔折射率: 113.2124 cm^3
• 极化性: 44.166008 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.11
• LOG S: -4.59
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6