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

• ChemBase编号: 511780
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1C(C(=O)NCC1)(C)C)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCNC(=O)C1(C)C
• InChI: InChI=1S/C20H29N3O4/c1-19(2)17(24)21-9-11-23(19)14-20(26)8-5-10-22(18(20)25)13-15-6-4-7-16(12-15)27-3/h4,6-7,12,26H,5,8-11,13-14H2,1-3H3,(H,21,24)
• InChIKey: FSUGDBWZGGXYNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.427867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0122987
• LogD (pH = 7.4): 0.4235566
• Log P: 0.60369575
• 摩尔折射率: 102.3491 cm^3
• 极化性: 39.908367 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -0.86
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4