N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 574747
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: [nH]1c2c(c(c1)CCNC1CCN(Cc3ncccc3)CC1)cccc2C
• Canonical SMILES: Cc1cccc2c1[nH]cc2CCNC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H28N4/c1-17-5-4-7-21-18(15-25-22(17)21)8-12-24-19-9-13-26(14-10-19)16-20-6-2-3-11-23-20/h2-7,11,15,19,24-25H,8-10,12-14,16H2,1H3
• InChIKey: FNGYNHXHYKQDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.488483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.79889864
• LogD (pH = 7.4): 0.109600395
• Log P: 3.047518
• 摩尔折射率: 107.5733 cm^3
• 极化性: 43.071655 Å^3
• 极化表面积: 43.95 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: 2.42
• LOG S: -1.5
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 6