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

• ChemBase编号: 372806
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H25N3O3/c1-15-20-10-14-21(15)13-9-19(23)22-11-7-18(8-12-22)25-17-5-3-16(24-2)4-6-17/h3-6,10,14,18H,7-9,11-13H2,1-2H3
• InChIKey: BJOFPLJPAXRLAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03899209
• LogD (pH = 7.4): 0.8077478
• Log P: 1.051462
• 摩尔折射率: 95.1972 cm^3
• 极化性: 36.91309 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: 1.84
• LOG S: -3.28
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6