ethyl 4-(3-phenylpropyl)-1-(1H-pyrazol-3-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 663851
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c(cc[nH]1)CN1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1n[nH]cc1
• InChI: InChI=1S/C21H29N3O2/c1-2-26-20(25)21(11-6-9-18-7-4-3-5-8-18)12-15-24(16-13-21)17-19-10-14-22-23-19/h3-5,7-8,10,14H,2,6,9,11-13,15-17H2,1H3,(H,22,23)
• InChIKey: MBCHCYPZHRIWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-phenylpropyl)-1-(1H-pyrazol-3-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(3-phenylpropyl)-1-(1H-pyrazol-3-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-phenylpropyl)-1-(1H-pyrazol-3-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.1909685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5010777
• LogD (pH = 7.4): 3.7840676
• Log P: 3.8996353
• 摩尔折射率: 104.0645 cm^3
• 极化性: 40.315163 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.94
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7