1-(3,5-dimethyl-4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 466416
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-16-21(17(2)24-22(16)18(3)27)23(28)26-13-8-11-20(15-26)25(4)14-12-19-9-6-5-7-10-19/h5-7,9-10,20,24H,8,11-15H2,1-4H3
• InChIKey: RTIPYGKGQIMILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,5-dimethyl-4-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethanone
• 别名: 1-[3,5-dimethyl-4-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-1H-pyrrol-2-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.468555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33585548
• LogD (pH = 7.4): 2.108404
• Log P: 3.039097
• 摩尔折射率: 114.7577 cm^3
• 极化性: 43.18964 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.42
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6