1-cyclopentyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 587319
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: N1(CC(C(=O)NCc2c(cc3c(c2)OCCO3)OC)CCC1=O)C1CCCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H28N2O5/c1-26-17-11-19-18(27-8-9-28-19)10-15(17)12-22-21(25)14-6-7-20(24)23(13-14)16-4-2-3-5-16/h10-11,14,16H,2-9,12-13H2,1H3,(H,22,25)
• InChIKey: SEHKOXFVTFZABI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.083287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3186568
• LogD (pH = 7.4): 1.318657
• Log P: 1.3186572
• 摩尔折射率: 103.0068 cm^3
• 极化性: 40.25127 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.19
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5