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

• ChemBase编号: 786305
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c1-24-20-12-6-5-10-18(20)15-21(24)23(27)25-13-7-11-19(16-25)22(26)14-17-8-3-2-4-9-17/h2-6,8-10,12,15,19H,7,11,13-14,16H2,1H3
• InChIKey: WOCMMDQWPLOOOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.39579
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9066608
• LogD (pH = 7.4): 3.9066608
• Log P: 3.9066608
• 摩尔折射率: 107.2914 cm^3
• 极化性: 41.98882 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: 2.2
• LOG S: -3.71
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4