1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 521801
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C20H27N3O3/c1-22-13-16(12-21-22)8-9-20(24)23-10-4-5-17(14-23)15-26-19-7-3-6-18(11-19)25-2/h3,6-7,11-13,17H,4-5,8-10,14-15H2,1-2H3
• InChIKey: ZWXQGPREBFJLIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1204264
• LogD (pH = 7.4): 2.1205285
• Log P: 2.1205297
• 摩尔折射率: 111.6522 cm^3
• 极化性: 38.742718 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.71
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7