1-[(3-methylphenyl)methyl]-4-[3-(piperidin-3-yl)benzoyl]piperazin-2-one

• ChemBase编号: 670631
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)c2cc(C3CNCCC3)ccc2)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C24H29N3O2/c1-18-5-2-6-19(13-18)16-26-11-12-27(17-23(26)28)24(29)21-8-3-7-20(14-21)22-9-4-10-25-15-22/h2-3,5-8,13-14,22,25H,4,9-12,15-17H2,1H3
• InChIKey: XIJYWSPVMWEYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[3-(piperidin-3-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[3-(piperidin-3-yl)benzoyl]piperazin-2-one
• 别名: 1-(3-methylbenzyl)-4-(3-piperidin-3-ylbenzoyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.40421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57701164
• LogD (pH = 7.4): 0.16676573
• Log P: 2.6390193
• 摩尔折射率: 115.6588 cm^3
• 极化性: 44.13141 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: 1.92
• LOG S: -3.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4