ethyl 4-(cyclopropylmethyl)-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 442776
• 分子式: C24H29NO4
• 平均质量: 395.49136
• 单一同位素质量: 395.20965841
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2CC2)CC1)c1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cccc(c1)c1ccc(o1)C)CC1CC1
• InChI: InChI=1S/C24H29NO4/c1-3-28-23(27)24(16-18-8-9-18)11-13-25(14-12-24)22(26)20-6-4-5-19(15-20)21-10-7-17(2)29-21/h4-7,10,15,18H,3,8-9,11-14,16H2,1-2H3
• InChIKey: JYEUGSSSIZABKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[3-(5-methyl-2-furyl)benzoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.022529
• LogD (pH = 7.4): 4.022529
• Log P: 4.022529
• 摩尔折射率: 111.9556 cm^3
• 极化性: 44.143654 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -6.36
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5