N'-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N'-methyl-N-(propan-2-yl)ethanediamide

• ChemBase编号: 484260
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(C(=O)NC(C)C)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CC(NC(=O)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)21-19(24)20(25)22(3)17-9-6-10-23(13-17)18-11-15-7-4-5-8-16(15)12-18/h4-5,7-8,14,17-18H,6,9-13H2,1-3H3,(H,21,24)
• InChIKey: SBBIVYMCUFOGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N'-methyl-N-(propan-2-yl)ethanediamide
• IUPAC传统名: N'-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-isopropyl-N'-methylethanediamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N'-isopropyl-N-methylethanediamide

理论计算性质

JChem

• Acid pKa: 13.304308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.661269
• LogD (pH = 7.4): 1.0990876
• Log P: 2.1637733
• 摩尔折射率: 99.5182 cm^3
• 极化性: 38.438614 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4