4-({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)-3,3-dimethylpiperazin-2-one

• ChemBase编号: 452738
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1C(C(=O)NCC1)(C)C)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCNC(=O)C1(C)C
• InChI: InChI=1S/C20H29N3O3/c1-15-6-4-7-16(12-15)13-22-10-5-8-20(26,18(22)25)14-23-11-9-21-17(24)19(23,2)3/h4,6-7,12,26H,5,8-11,13-14H2,1-3H3,(H,21,24)
• InChIKey: FMYJXPJWZYQQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)-3,3-dimethylpiperazin-2-one
• 别名: 4-{[3-hydroxy-1-(3-methylbenzyl)-2-oxo-3-piperidinyl]methyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.429078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35259458
• LogD (pH = 7.4): 1.0906042
• Log P: 1.2747884
• 摩尔折射率: 100.9271 cm^3
• 极化性: 39.140575 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -1.46
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4