2-methyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 674675
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)C(n1cccc1)(C)C
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H25N3O2/c1-19(2,22-11-3-4-12-22)18(23)21-10-6-8-17(14-21)24-15-16-7-5-9-20-13-16/h3-5,7,9,11-13,17H,6,8,10,14-15H2,1-2H3
• InChIKey: WEBHBGBPAGGVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-(pyrrol-1-yl)propan-1-one
• 别名: 3-[({1-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]piperidin-3-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2619703
• LogD (pH = 7.4): 2.3212934
• Log P: 2.3221188
• 摩尔折射率: 93.3313 cm^3
• 极化性: 36.311237 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.0
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5