1-(4-methoxyphenyl)-2,2-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 601673
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(C1)(C)C)(C(=O)NCCCN1CC(=O)NCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C20H29N3O3/c1-19(2)14-20(19,15-5-7-16(26-3)8-6-15)18(25)22-9-4-11-23-12-10-21-17(24)13-23/h5-8H,4,9-14H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: KUQIOCZKGSBTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]cyclopropane-1-carboxamide
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-N-[3-(3-oxopiperazin-1-yl)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.983766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.049039878
• LogD (pH = 7.4): 0.86249775
• Log P: 0.8941933
• 摩尔折射率: 100.5637 cm^3
• 极化性: 39.27213 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7