N-({1-[2-(9-methyl-9H-carbazol-3-yl)acetyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 842002
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1CCC(CNC(=O)C)CC1)cc2)C
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C23H27N3O2/c1-16(27)24-15-17-9-11-26(12-10-17)23(28)14-18-7-8-22-20(13-18)19-5-3-4-6-21(19)25(22)2/h3-8,13,17H,9-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: MIPPMQSNPDJGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(9-methyl-9H-carbazol-3-yl)acetyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(9-methylcarbazol-3-yl)acetyl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[2-(9-methyl-9H-carbazol-3-yl)acetyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.899018
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0833447
• LogD (pH = 7.4): 2.0833447
• Log P: 2.0833447
• 摩尔折射率: 110.9357 cm^3
• 极化性: 44.94336 Å^3
• 极化表面积: 54.34 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: 1
• Log P: 2.71
• LOG S: -5.38
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4