3-[4-(3-methylphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 403410
• 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)NCC2OCCC2)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCC1CCCO1
• InChI: InChI=1S/C19H29N3O2/c1-16-4-2-5-17(14-16)22-11-9-21(10-12-22)8-7-19(23)20-15-18-6-3-13-24-18/h2,4-5,14,18H,3,6-13,15H2,1H3,(H,20,23)
• InChIKey: JBPCKUVWNVTAKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.821062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60394406
• LogD (pH = 7.4): 1.1695726
• Log P: 1.9921491
• 摩尔折射率: 97.3355 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.74
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6