(6S)-6-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one

• ChemBase编号: 450850
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)[C@H]1NC(=O)CCC1
• Canonical SMILES: O=C1CCC[C@H](N1)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C18H25N3O2/c1-14-4-2-5-15(12-14)13-20-8-10-21(11-9-20)18(23)16-6-3-7-17(22)19-16/h2,4-5,12,16H,3,6-11,13H2,1H3,(H,19,22)/t16-/m0/s1
• InChIKey: XQKSARDYAXFUCM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (6S)-6-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• IUPAC传统名: (6S)-6-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}piperidin-2-one
• 别名: (6S)-6-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 11.614468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27966878
• LogD (pH = 7.4): 1.1190931
• Log P: 1.2803226
• 摩尔折射率: 90.0083 cm^3
• 极化性: 34.832508 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: 0.08
• LOG S: -2.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3