N-[(1-{[1-(carbamoylmethyl)-1H-indol-3-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 392983
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1(cc(c2c1cccc2)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CN1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N4O4/c26-24(30)15-29-14-19(20-5-1-2-6-21(20)29)13-28-9-3-4-17(12-28)11-27-25(31)18-7-8-22-23(10-18)33-16-32-22/h1-2,5-8,10,14,17H,3-4,9,11-13,15-16H2,(H2,26,30)(H,27,31)
• InChIKey: QSIWRUDTOYZNDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(carbamoylmethyl)-1H-indol-3-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(1-{[1-(carbamoylmethyl)indol-3-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(1-{[1-(2-amino-2-oxoethyl)-1H-indol-3-yl]methyl}-3-piperidinyl)methyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.604023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3935913
• LogD (pH = 7.4): 0.060119983
• Log P: 1.9177111
• 摩尔折射率: 124.4729 cm^3
• 极化性: 48.993298 Å^3
• 极化表面积: 98.82 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: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.27
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 7