N3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 593993
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CC(C(=O)NCc2c(cc3c(c2)CCC3)OC)CCC1)N(C)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C20H29N3O3/c1-22(2)20(25)23-9-5-8-16(13-23)19(24)21-12-17-10-14-6-4-7-15(14)11-18(17)26-3/h10-11,16H,4-9,12-13H2,1-3H3,(H,21,24)
• InChIKey: UZFJTXQRBOGQOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.542729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7511091
• LogD (pH = 7.4): 1.7511094
• Log P: 1.7511094
• 摩尔折射率: 101.6332 cm^3
• 极化性: 38.731953 Å^3
• 极化表面积: 61.88 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: 2.29
• LOG S: -3.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4