3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 832935
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CC(CCC(=O)N2CCCC2)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-25-18-16(7-4-10-20-18)19(24)22-13-5-6-15(14-22)8-9-17(23)21-11-2-3-12-21/h4,7,10,15H,2-3,5-6,8-9,11-14H2,1H3
• InChIKey: OGXKLGGFOOZWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-methoxy-3-({3-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3207294
• LogD (pH = 7.4): 1.3207928
• Log P: 1.3207936
• 摩尔折射率: 96.1872 cm^3
• 极化性: 36.65681 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.72
• LOG S: -3.44
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4