1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase编号: 705180
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(n(nc1)C)C)CN1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C20H29N3O/c1-16-19(13-21-22(16)2)15-23-11-5-7-18(14-23)10-9-17-6-4-8-20(12-17)24-3/h4,6,8,12-13,18H,5,7,9-11,14-15H2,1-3H3
• InChIKey: UUUWDDFGJAISNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38919008
• LogD (pH = 7.4): 1.9498132
• Log P: 3.622673
• 摩尔折射率: 111.0276 cm^3
• 极化性: 38.234585 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: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.17
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5