N-(3-butanamidophenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 698248
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)N1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C19H29N5O2/c1-2-4-18(25)21-15-5-3-6-16(13-15)22-19(26)24-11-9-23(10-12-24)17-7-8-20-14-17/h3,5-6,13,17,20H,2,4,7-12,14H2,1H3,(H,21,25)(H,22,26)
• InChIKey: GQFCWMPMLXYTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butanamidophenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-butanamidophenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-[3-(butyrylamino)phenyl]-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0609255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.142087
• LogD (pH = 7.4): -1.8638992
• Log P: 1.1384957
• 摩尔折射率: 104.8231 cm^3
• 极化性: 39.394188 Å^3
• 极化表面积: 76.71 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: 4
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.5
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5