4-(2-methoxyphenyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 857036
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)c1ccccc1OC)C
• InChI: InChI=1S/C20H29N3O/c1-4-11-23-15-18(16(2)21-23)14-22-12-9-17(10-13-22)19-7-5-6-8-20(19)24-3/h5-8,15,17H,4,9-14H2,1-3H3
• InChIKey: PFUXWVJUMIMVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-(2-methoxyphenyl)-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: 4-(2-methoxyphenyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65577537
• LogD (pH = 7.4): 2.418363
• Log P: 3.466721
• 摩尔折射率: 110.617 cm^3
• 极化性: 38.232677 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: 3.22
• LOG S: -3.33
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6