2-[4-(benzyloxy)piperidin-1-yl]-4-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 453049
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCCC1)c1cc(N2CCC(CC2)OCc2ccccc2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC(CC1)OCc1ccccc1)N1CCCC1
• InChI: InChI=1S/C22H27N3O2/c26-22(25-12-4-5-13-25)19-8-11-23-21(16-19)24-14-9-20(10-15-24)27-17-18-6-2-1-3-7-18/h1-3,6-8,11,16,20H,4-5,9-10,12-15,17H2
• InChIKey: MGXSCCRMFVJDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(benzyloxy)piperidin-1-yl]-4-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[4-(benzyloxy)piperidin-1-yl]-4-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-[4-(benzyloxy)-1-piperidinyl]-4-(1-pyrrolidinylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7915668
• LogD (pH = 7.4): 2.8467693
• Log P: 2.847524
• 摩尔折射率: 108.1441 cm^3
• 极化性: 40.641285 Å^3
• 极化表面积: 45.67 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: 2.06
• LOG S: -3.62
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5