({5-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 681741
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2[nH]c3c(c2)cc(cc3)OC)CC1)CN(C)C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C21H28N6O2/c1-25(2)13-19-23-24-20(26(19)3)14-7-9-27(10-8-14)21(28)18-12-15-11-16(29-4)5-6-17(15)22-18/h5-6,11-12,14,22H,7-10,13H2,1-4H3
• InChIKey: WKDRPSYVCZMSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(5-methoxy-1H-indole-2-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 12.657443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35447827
• LogD (pH = 7.4): 0.63307315
• Log P: 0.6844146
• 摩尔折射率: 114.5313 cm^3
• 极化性: 43.70273 Å^3
• 极化表面积: 79.28 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: -0.19
• LOG S: -3.24
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5