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

• ChemBase编号: 486666
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc(c(cc2)O)Cl)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H24ClN3O2/c21-17-11-15(3-4-18(17)25)12-19(26)23-8-5-16(6-9-23)20-22-7-10-24(20)13-14-1-2-14/h3-4,7,10-11,14,16,25H,1-2,5-6,8-9,12-13H2
• InChIKey: NVNWRCOBDDXBNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9433184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1484935
• LogD (pH = 7.4): 2.6892204
• Log P: 2.7106209
• 摩尔折射率: 101.7973 cm^3
• 极化性: 39.16477 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: 2.3
• LOG S: -3.31
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5