2-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]phenol

• ChemBase编号: 505560
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cc(c(cc1)O)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c1-16-14-19(7-9-21(16)25)22(26)24-12-10-23(11-13-24)20-8-6-17-4-2-3-5-18(17)15-20/h2-5,7,9,14,20,25H,6,8,10-13,15H2,1H3
• InChIKey: GGONCCGDQXISBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]phenol
• IUPAC传统名: 2-methyl-4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]phenol
• 别名: 2-methyl-4-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.8578415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7197161
• LogD (pH = 7.4): 3.4048877
• Log P: 3.6553204
• 摩尔折射率: 104.9504 cm^3
• 极化性: 39.773098 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.75
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2