2-(3-methoxyphenoxy)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 335520
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)C(Oc2cc(OC)ccc2)C)CC1
• Canonical SMILES: COc1cccc(c1)OC(C(=O)N1CCC(CC1)c1nccn1C(C)C)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)24-13-10-22-20(24)17-8-11-23(12-9-17)21(25)16(3)27-19-7-5-6-18(14-19)26-4/h5-7,10,13-17H,8-9,11-12H2,1-4H3
• InChIKey: VIXLNQMXBGNFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-(3-methoxyphenoxy)propan-1-one
• 别名: 4-(1-isopropyl-1H-imidazol-2-yl)-1-[2-(3-methoxyphenoxy)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 17.29227
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9474845
• LogD (pH = 7.4): 2.5873508
• Log P: 2.6164162
• 摩尔折射率: 104.4343 cm^3
• 极化性: 40.58779 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.82
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6