N-butyl-3-{[2-(2-methoxyphenoxy)acetamido]methyl}piperidine-1-carboxamide

• ChemBase编号: 688983
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)NCCCC)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)CNC(=O)COc1ccccc1OC
• InChI: InChI=1S/C20H31N3O4/c1-3-4-11-21-20(25)23-12-7-8-16(14-23)13-22-19(24)15-27-18-10-6-5-9-17(18)26-2/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: VZLOOHLQSKJKST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[2-(2-methoxyphenoxy)acetamido]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-butyl-3-{[2-(2-methoxyphenoxy)acetamido]methyl}piperidine-1-carboxamide
• 别名: N-butyl-3-({[(2-methoxyphenoxy)acetyl]amino}methyl)-1-piperidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.865987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5225071
• LogD (pH = 7.4): 1.5225075
• Log P: 1.5225075
• 摩尔折射率: 103.6764 cm^3
• 极化性: 40.30813 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.93
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6