4-(3-hydroxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

• ChemBase编号: 860807
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(N1CCN(c2cc(O)ccc2)CC1)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C21H25N3O2/c25-18-8-4-7-17(15-18)23-11-13-24(14-12-23)21(26)22-20-10-3-6-16-5-1-2-9-19(16)20/h3-4,6-8,10,15,25H,1-2,5,9,11-14H2,(H,22,26)
• InChIKey: MWPGCOIPFFEZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(3-hydroxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
• 别名: 4-(3-hydroxyphenyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.768943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.211304
• LogD (pH = 7.4): 4.2098436
• Log P: 4.2116914
• 摩尔折射率: 105.4028 cm^3
• 极化性: 38.958546 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 3.03
• LOG S: -4.35
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2