1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 677861
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2ccc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2/c25-15-18-7-3-16(4-8-18)12-20(26)23-10-1-2-19(14-23)21-22-9-11-24(21)13-17-5-6-17/h3-4,7-9,11,17,19,25H,1-2,5-6,10,12-15H2
• InChIKey: VSANJTIINBRNRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: [4-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2518723
• LogD (pH = 7.4): 1.889728
• Log P: 1.9185115
• 摩尔折射率: 101.6735 cm^3
• 极化性: 39.114582 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.34
• LOG S: -2.92
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6