N-(cyclopropylmethyl)-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide

• ChemBase编号: 689222
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC)CC1CC1
• InChI: InChI=1S/C22H33N3O4/c1-4-10-25(14-16-5-6-16)21(26)13-18-22(27)23-9-11-24(18)15-17-7-8-19(28-2)20(12-17)29-3/h7-8,12,16,18H,4-6,9-11,13-15H2,1-3H3,(H,23,27)
• InChIKey: JIUDNSHUYNZLLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• 别名: N-(cyclopropylmethyl)-2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 13.976532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0313824
• LogD (pH = 7.4): 1.5373585
• Log P: 1.5497613
• 摩尔折射率: 111.7211 cm^3
• 极化性: 43.63999 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -1.45
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6