1-(1H-pyrrole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 392589
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(c1c[nH]cc1)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1cc[nH]c1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O/c23-19(17-7-8-20-14-17)22-11-9-21(10-12-22)18-6-5-15-3-1-2-4-16(15)13-18/h1-4,7-8,14,18,20H,5-6,9-13H2
• InChIKey: DONKMUXFTOQNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrrole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(1H-pyrrole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-(1H-pyrrol-3-ylcarbonyl)-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.703508
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5550381
• LogD (pH = 7.4): 2.2659566
• Log P: 2.7556005
• 摩尔折射率: 92.6871 cm^3
• 极化性: 35.11631 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.69
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2