{1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol

• ChemBase编号: 777416
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: C(=O)(N1CC(CO)(CCCc2ccccc2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1c1[nH]ccn1)CCCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c29-19-25(13-6-10-20-8-2-1-3-9-20)14-7-17-28(18-25)24(30)22-12-5-4-11-21(22)23-26-15-16-27-23/h1-5,8-9,11-12,15-16,29H,6-7,10,13-14,17-19H2,(H,26,27)
• InChIKey: RINYEVPISSAWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-phenylpropyl)piperidin-3-yl}methanol
• 别名: [1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 12.353672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.391989
• LogD (pH = 7.4): 3.9386768
• Log P: 3.957617
• 摩尔折射率: 129.6706 cm^3
• 极化性: 46.239716 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.34
• LOG S: -5.74
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7