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

• ChemBase编号: 855642
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(cn(nc1)C)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H31N3O2/c1-3-27-21(26)22(11-7-10-19-8-5-4-6-9-19)12-14-25(15-13-22)18-20-16-23-24(2)17-20/h4-6,8-9,16-17H,3,7,10-15,18H2,1-2H3
• InChIKey: XXKHXAVSFKYRHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7551004
• LogD (pH = 7.4): 3.462036
• Log P: 3.9418395
• 摩尔折射率: 119.8027 cm^3
• 极化性: 42.07586 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.07
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7