ethyl 1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 442666
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C/C(=C/c1ccco1)/C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H31NO4/c1-4-28-23(26)24(17-20-7-5-8-21(16-20)27-3)10-12-25(13-11-24)18-19(2)15-22-9-6-14-29-22/h5-9,14-16H,4,10-13,17-18H2,1-3H3/b19-15+
• InChIKey: QLPKPNFWRSHAFY-XDJHFCHBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1444032
• LogD (pH = 7.4): 3.8650765
• Log P: 4.3806944
• 摩尔折射率: 115.152 cm^3
• 极化性: 44.640877 Å^3
• 极化表面积: 51.91 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: 4.55
• LOG S: -3.72
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6