1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 757406
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C1(C(=O)N)CN(CC(=O)NCCc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C17H25N3O3/c1-23-15-7-3-2-5-13(15)8-9-19-16(21)12-20-10-4-6-14(11-20)17(18)22/h2-3,5,7,14H,4,6,8-12H2,1H3,(H2,18,22)(H,19,21)
• InChIKey: VPTAAHYHWJNCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({[2-(2-methoxyphenyl)ethyl]carbamoyl}methyl)piperidine-3-carboxamide
• 别名: 1-(2-{[2-(2-methoxyphenyl)ethyl]amino}-2-oxoethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.887646
• LogD (pH = 7.4): -0.16342817
• Log P: 0.36242476
• 摩尔折射率: 88.6725 cm^3
• 极化性: 34.481857 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.55
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7