1-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 591149
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cn(c2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c1-24-16-20(19-11-5-6-12-21(19)24)23(27)25-13-7-10-18(15-25)22(26)14-17-8-3-2-4-9-17/h2-6,8-9,11-12,16,18H,7,10,13-15H2,1H3
• InChIKey: QIEUXKAUZLKPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-indole-3-carbonyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(1-methylindole-3-carbonyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-{1-[(1-methyl-1H-indol-3-yl)carbonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395801
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9866598
• LogD (pH = 7.4): 3.9866598
• Log P: 3.9866598
• 摩尔折射率: 107.4139 cm^3
• 极化性: 41.98879 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.02
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4