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

• ChemBase编号: 497201
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCN(CC1)CCOC)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C21H27N3O2/c1-17-5-3-6-18(15-17)19-7-4-8-20(16-19)22-21(25)24-11-9-23(10-12-24)13-14-26-2/h3-8,15-16H,9-14H2,1-2H3,(H,22,25)
• InChIKey: DTYKHMGTLAIWAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.26576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8782302
• LogD (pH = 7.4): 3.1678193
• Log P: 3.2855537
• 摩尔折射率: 106.6621 cm^3
• 极化性: 41.620644 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.13
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5