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

• ChemBase编号: 358475
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(cn(nc1)C)CN1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H27N3O/c1-21-13-18(12-20-21)15-22-10-4-6-17(14-22)9-8-16-5-3-7-19(11-16)23-2/h3,5,7,11-13,17H,4,6,8-10,14-15H2,1-2H3
• InChIKey: YVICKZDNASAGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(3-methoxyphenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-[(1-methyl-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): 0.30177718
• LogD (pH = 7.4): 1.9568566
• Log P: 3.4231117
• 摩尔折射率: 105.8779 cm^3
• 极化性: 36.470284 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: 3.67
• LOG S: -3.59
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5