1-{1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 605114
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(c2c(C(=O)N3CCC(C(Cc4ccccc4)O)CC3)cccc2)n(ccn1)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccccc1c1nccn1C)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-26-16-13-25-23(26)20-9-5-6-10-21(20)24(29)27-14-11-19(12-15-27)22(28)17-18-7-3-2-4-8-18/h2-10,13,16,19,22,28H,11-12,14-15,17H2,1H3
• InChIKey: DGGASYVVSAPHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[2-(1-methylimidazol-2-yl)benzoyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7605853
• LogD (pH = 7.4): 3.2387648
• Log P: 3.2527764
• 摩尔折射率: 125.463 cm^3
• 极化性: 44.31151 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 0.89
• LOG S: -2.8
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5