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

• ChemBase编号: 669177
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC1CCN(Cc2occc2)CC1)C)C
• Canonical SMILES: Cc1[nH]c2c(c1C)cc(cc2)CNC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H27N3O/c1-15-16(2)23-21-6-5-17(12-20(15)21)13-22-18-7-9-24(10-8-18)14-19-4-3-11-25-19/h3-6,11-12,18,22-23H,7-10,13-14H2,1-2H3
• InChIKey: UTQGOJZSPCMZIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.550924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3646985
• LogD (pH = 7.4): 0.5175925
• Log P: 3.1548653
• 摩尔折射率: 103.038 cm^3
• 极化性: 40.783833 Å^3
• 极化表面积: 44.2 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: 3.47
• LOG S: -3.6
• 极化表面积: 44.2 Å^2
• 可自由旋转的化学键: 5