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

• ChemBase编号: 602989
• 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)NCCN2CCC(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23(21-8-6-20(7-9-21)22-10-13-25-26-22)24-14-17-27-15-11-19(12-16-27)18-4-2-1-3-5-18/h1-10,13,19H,11-12,14-17H2,(H,24,28)(H,25,26)
• InChIKey: VOKMBADZLAKABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(4-phenylpiperidin-1-yl)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): 1.0725188
• LogD (pH = 7.4): 2.8463385
• Log P: 3.6746557
• 摩尔折射率: 113.2894 cm^3
• 极化性: 44.16673 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: 2.71
• LOG S: -4.25
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6