ethyl 4-(cyclopropylmethyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine-4-carboxylate

• ChemBase编号: 418148
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(CC1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C/C=C/c1ccccc1OC)CC1CC1
• InChI: InChI=1S/C22H31NO3/c1-3-26-21(24)22(17-18-10-11-18)12-15-23(16-13-22)14-6-8-19-7-4-5-9-20(19)25-2/h4-9,18H,3,10-17H2,1-2H3/b8-6+
• InChIKey: KDVGQGFSTBRBMI-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0515332
• LogD (pH = 7.4): 3.7502663
• Log P: 4.2111444
• 摩尔折射率: 105.7315 cm^3
• 极化性: 41.141888 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 4.38
• LOG S: -3.95
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6