4-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 483559
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3ccncc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccncc1)N1CCCC1
• InChI: InChI=1S/C22H27N3O2/c26-22(25-13-1-2-14-25)19-3-5-20(6-4-19)27-21-9-15-24(16-10-21)17-18-7-11-23-12-8-18/h3-8,11-12,21H,1-2,9-10,13-17H2
• InChIKey: MRUIQWCTMHVLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 4-({4-[4-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42649856
• LogD (pH = 7.4): 1.3403752
• Log P: 2.0529714
• 摩尔折射率: 106.8408 cm^3
• 极化性: 41.01206 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.07
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5