4-butyl-N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}piperazine-1-carboxamide

• ChemBase编号: 776087
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(N1CCN(CC1)CCCC)Nc1c(cc(C(=O)NCCOC)cc1)C
• Canonical SMILES: CCCCN1CCN(CC1)C(=O)Nc1ccc(cc1C)C(=O)NCCOC
• InChI: InChI=1S/C20H32N4O3/c1-4-5-9-23-10-12-24(13-11-23)20(26)22-18-7-6-17(15-16(18)2)19(25)21-8-14-27-3/h6-7,15H,4-5,8-14H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: KDZCLRDLSDKSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-butyl-N-{4-[(2-methoxyethyl)carbamoyl]-2-methylphenyl}piperazine-1-carboxamide
• 别名: 4-butyl-N-(4-{[(2-methoxyethyl)amino]carbonyl}-2-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.936339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16903326
• LogD (pH = 7.4): 1.5433024
• Log P: 2.0365436
• 摩尔折射率: 109.3746 cm^3
• 极化性: 40.85362 Å^3
• 极化表面积: 73.91 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: 1.94
• LOG S: -3.6
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8