1-[3-(1H-indol-2-yl)phenyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine

• ChemBase编号: 337460
• 分子式: C24H28N6
• 平均质量: 400.51932
• 单一同位素质量: 400.23754493
• SMILES: c1([nH]c2c(c1)cccc2)c1cc(N2CCC(CC2)NCCc2ncnn2C)ccc1
• Canonical SMILES: Cn1ncnc1CCNC1CCN(CC1)c1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28N6/c1-29-24(26-17-27-29)9-12-25-20-10-13-30(14-11-20)21-7-4-6-18(15-21)23-16-19-5-2-3-8-22(19)28-23/h2-8,15-17,20,25,28H,9-14H2,1H3
• InChIKey: QPCOLOVNTNGFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-indol-2-yl)phenyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[3-(1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• 别名: 1-[3-(1H-indol-2-yl)phenyl]-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.076502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.04831883
• LogD (pH = 7.4): 0.8955951
• Log P: 3.1670291
• 摩尔折射率: 133.4597 cm^3
• 极化性: 48.59482 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.86
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 6