1-[(4-methylphenyl)methyl]-4-(4-methylpiperidine-4-carbonyl)piperazin-2-one

• ChemBase编号: 415117
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)C2(CCNCC2)C)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C19H27N3O2/c1-15-3-5-16(6-4-15)13-21-11-12-22(14-17(21)23)18(24)19(2)7-9-20-10-8-19/h3-6,20H,7-14H2,1-2H3
• InChIKey: UAFHVTOVPUGLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-(4-methylpiperidine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-(4-methylpiperidine-4-carbonyl)piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[(4-methyl-4-piperidinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9634992
• LogD (pH = 7.4): -1.3588988
• Log P: 1.2614183
• 摩尔折射率: 94.5769 cm^3
• 极化性: 36.673523 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3