N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 425972
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N3O4/c1-14-19(28-10-9-27-14)21(26)24-8-4-5-15(13-24)12-22-20(25)18-11-16-6-2-3-7-17(16)23-18/h2-3,6-7,11,15,23H,4-5,8-10,12-13H2,1H3,(H,22,25)
• InChIKey: XTHCRPDBPXZJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-({1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5958745
• LogD (pH = 7.4): 0.5958712
• Log P: 0.5958753
• 摩尔折射率: 107.3839 cm^3
• 极化性: 41.36494 Å^3
• 极化表面积: 83.66 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.85
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 4