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

• ChemBase编号: 649428
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(nn(c1)CC)C)CN1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)COc1cccc(c1)C)C
• InChI: InChI=1S/C20H29N3O/c1-4-23-14-19(17(3)21-23)13-22-10-6-8-18(12-22)15-24-20-9-5-7-16(2)11-20/h5,7,9,11,14,18H,4,6,8,10,12-13,15H2,1-3H3
• InChIKey: GTHRSONEBHVHOT-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-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(3-methylphenoxymethyl)piperidine
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70199114
• LogD (pH = 7.4): 2.4665198
• Log P: 3.4984708
• 摩尔折射率: 110.5888 cm^3
• 极化性: 38.233803 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.72
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6