1-[2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]piperidine-3-carboxamide

• ChemBase编号: 759772
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(C(=O)N)CN(CCNC(=O)c2cc(OCC(=C)C)ccc2)CCC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C19H27N3O3/c1-14(2)13-25-17-7-3-5-15(11-17)19(24)21-8-10-22-9-4-6-16(12-22)18(20)23/h3,5,7,11,16H,1,4,6,8-10,12-13H2,2H3,(H2,20,23)(H,21,24)
• InChIKey: ZSMMCIZNXVQRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.565953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3475331
• LogD (pH = 7.4): 0.42652065
• Log P: 1.305222
• 摩尔折射率: 98.0102 cm^3
• 极化性: 37.701717 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.74
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8