3-({[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 435531
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H26N2O3/c1-26-21-12-18-7-2-6-17(18)11-20(21)22(25)24-10-4-8-19(14-24)27-15-16-5-3-9-23-13-16/h3,5,9,11-13,19H,2,4,6-8,10,14-15H2,1H3
• InChIKey: MVLVYAXQBQCLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9864938
• LogD (pH = 7.4): 3.045817
• Log P: 3.0466423
• 摩尔折射率: 104.9846 cm^3
• 极化性: 40.022095 Å^3
• 极化表面积: 51.66 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: 2.5
• LOG S: -2.71
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5