3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperazin-2-one

• ChemBase编号: 508221
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CC2=CCNCC2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)CC1=CCNCC1
• InChI: InChI=1S/C20H27N3O2/c1-15-4-3-5-18(12-15)14-22-10-11-23(16(2)20(22)25)19(24)13-17-6-8-21-9-7-17/h3-6,12,16,21H,7-11,13-14H2,1-2H3
• InChIKey: WYRWWYLOEHUWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(3-methylphenyl)methyl]-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperazin-2-one
• 别名: 3-methyl-1-(3-methylbenzyl)-4-(1,2,3,6-tetrahydropyridin-4-ylacetyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9723477
• LogD (pH = 7.4): -0.9503432
• Log P: 1.2130978
• 摩尔折射率: 99.8409 cm^3
• 极化性: 38.274254 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.65
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4