N-[3-(benzyloxy)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 483046
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCN(CC1)CCOC)Nc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-26-15-14-23-10-12-24(13-11-23)21(25)22-19-8-5-9-20(16-19)27-17-18-6-3-2-4-7-18/h2-9,16H,10-15,17H2,1H3,(H,22,25)
• InChIKey: UGPIDSINEWVVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(benzyloxy)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(benzyloxy)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
• 别名: N-[3-(benzyloxy)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.988495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2895907
• LogD (pH = 7.4): 2.5752642
• Log P: 2.6917088
• 摩尔折射率: 107.5605 cm^3
• 极化性: 40.988895 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7