3-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)propanamide

• ChemBase编号: 506016
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NC2CCOCC2)CC1
• Canonical SMILES: O=C(NC1CCOCC1)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H29N3O2/c1-16-3-2-4-18(15-16)22-11-9-21(10-12-22)8-5-19(23)20-17-6-13-24-14-7-17/h2-4,15,17H,5-14H2,1H3,(H,20,23)
• InChIKey: FBKZJWLXOSLFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)propanamide
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxan-4-yl)propanamide
• 别名: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-(tetrahydro-2H-pyran-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.792976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99957013
• LogD (pH = 7.4): 0.7708335
• Log P: 1.5347463
• 摩尔折射率: 97.5563 cm^3
• 极化性: 37.300602 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.86
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5