N-cyclopropyl-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}piperazine-2-carboxamide

• ChemBase编号: 547043
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCNCC1C(=O)NC1CC1
• InChI: InChI=1S/C17H23N3O3S/c1-23-13-3-2-4-14(9-13)24-11-16(21)20-8-7-18-10-15(20)17(22)19-12-5-6-12/h2-4,9,12,15,18H,5-8,10-11H2,1H3,(H,19,22)
• InChIKey: DJRLSSHPBCUDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{2-[(3-methoxyphenyl)sulfanyl]acetyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-{[(3-methoxyphenyl)thio]acetyl}-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.895573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2856213
• LogD (pH = 7.4): 0.120497644
• Log P: 0.28715986
• 摩尔折射率: 93.6433 cm^3
• 极化性: 36.810154 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 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: -2.76
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6