3-({4-[1-(2-methylfuran-3-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 489714
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4cnccc4)CC3)CC2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-16-20(7-12-26-16)21(25)24-11-6-19(15-24)18-4-9-23(10-5-18)14-17-3-2-8-22-13-17/h2-3,7-8,12-13,18-19H,4-6,9-11,14-15H2,1H3
• InChIKey: RUOHMCYKIUXNFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[1-(2-methylfuran-3-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[1-(2-methylfuran-3-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-({4-[1-(2-methyl-3-furoyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0990256
• LogD (pH = 7.4): 0.6300045
• Log P: 1.8633075
• 摩尔折射率: 102.7357 cm^3
• 极化性: 38.97098 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.92
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4