1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase编号: 861276
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(nn(c1)CC)C)CN1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C20H29N3O2/c1-4-23-14-18(16(2)21-23)13-22-10-6-7-17(12-22)15-25-20-9-5-8-19(11-20)24-3/h5,8-9,11,14,17H,4,6-7,10,12-13,15H2,1-3H3
• InChIKey: XGNWUIFTZLANPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06711833
• LogD (pH = 7.4): 1.8356895
• Log P: 2.8273783
• 摩尔折射率: 112.0108 cm^3
• 极化性: 38.9747 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.28
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7