1-[2-({[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 779121
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)N)CN(CCC1)CCNCc1cc(c(cc1)OCC)CC=C
• Canonical SMILES: C=CCc1cc(CNCCN2CCCC(C2)C(=O)N)ccc1OCC
• InChI: InChI=1S/C20H31N3O2/c1-3-6-17-13-16(8-9-19(17)25-4-2)14-22-10-12-23-11-5-7-18(15-23)20(21)24/h3,8-9,13,18,22H,1,4-7,10-12,14-15H2,2H3,(H2,21,24)
• InChIKey: LUGYQIOTJBSRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[(3-allyl-4-ethoxybenzyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.435492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0159192
• LogD (pH = 7.4): 0.26922563
• Log P: 2.2700222
• 摩尔折射率: 102.8743 cm^3
• 极化性: 40.079647 Å^3
• 极化表面积: 67.59 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: 2
• Log P: 3.14
• LOG S: -4.4
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 10