ethyl 4-(cyclopropylmethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 490572
• 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(Cc2c(OCC=C)cccc2)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)(CC1CC1)C(=O)OCC
• InChI: InChI=1S/C22H31NO3/c1-3-15-26-20-8-6-5-7-19(20)17-23-13-11-22(12-14-23,16-18-9-10-18)21(24)25-4-2/h3,5-8,18H,1,4,9-17H2,2H3
• InChIKey: VFMFUEJPSJBQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[2-(allyloxy)benzyl]-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9706932
• LogD (pH = 7.4): 3.719196
• Log P: 4.3324785
• 摩尔折射率: 104.5756 cm^3
• 极化性: 41.06299 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -3.59
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8