N-(dicyclopropylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 649394
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(C(=O)N(C(C1CC1)C1CC1)C)C1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C23H33N3O3/c1-15-12-16(4-9-20(15)29-3)14-26-11-10-24-23(28)19(26)13-21(27)25(2)22(17-5-6-17)18-7-8-18/h4,9,12,17-19,22H,5-8,10-11,13-14H2,1-3H3,(H,24,28)
• InChIKey: LSCIAYGPRNXLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-(dicyclopropylmethyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-(dicyclopropylmethyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.140422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3230579
• LogD (pH = 7.4): 2.149037
• Log P: 2.181868
• 摩尔折射率: 112.6387 cm^3
• 极化性: 43.990463 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -2.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7