N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 509015
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC1CCN(Cc2cnccc2)CC1)C)C
• Canonical SMILES: Cc1[nH]c2c(c1C)cc(cc2)CNC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28N4/c1-16-17(2)25-22-6-5-18(12-21(16)22)14-24-20-7-10-26(11-8-20)15-19-4-3-9-23-13-19/h3-6,9,12-13,20,24-25H,7-8,10-11,14-15H2,1-2H3
• InChIKey: JWRXJEBHMVUAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 17.550924
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.628823
• LogD (pH = 7.4): 0.24284756
• Log P: 2.8769462
• 摩尔折射率: 108.4902 cm^3
• 极化性: 43.06492 Å^3
• 极化表面积: 43.95 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: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.59
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5