ethyl 4-(cyclopropylmethyl)-1-[(5-ethylfuran-2-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 565962
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(o1)CC)CC1CC1
• InChI: InChI=1S/C19H29NO3/c1-3-16-7-8-17(23-16)14-20-11-9-19(10-12-20,13-15-5-6-15)18(21)22-4-2/h7-8,15H,3-6,9-14H2,1-2H3
• InChIKey: PBAYUYOHZJDBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[(5-ethylfuran-2-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[(5-ethylfuran-2-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(5-ethyl-2-furyl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1583588
• LogD (pH = 7.4): 2.9105582
• Log P: 3.5412304
• 摩尔折射率: 91.0143 cm^3
• 极化性: 35.56951 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.28
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 5