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

• ChemBase编号: 400210
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCC(C1)OCc1cccnc1)C)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-13-18(14(2)22-19(13)15(3)24)20(25)23-9-5-7-17(11-23)26-12-16-6-4-8-21-10-16/h4,6,8,10,17,22H,5,7,9,11-12H2,1-3H3
• InChIKey: DBDCLQYGHZXIHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.466657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4069949
• LogD (pH = 7.4): 1.4663148
• Log P: 1.4671434
• 摩尔折射率: 100.8702 cm^3
• 极化性: 37.85553 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.31
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5