5-methyl-2-(4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 445599
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C1(c2ncc(cc2)C)(CN2CCC(Oc3cnccc3)CC2)CCNCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-18-4-5-21(25-15-18)22(8-11-23-12-9-22)17-26-13-6-19(7-14-26)27-20-3-2-10-24-16-20/h2-5,10,15-16,19,23H,6-9,11-14,17H2,1H3
• InChIKey: FVPNTARQXHYNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 5-methyl-2-(4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-4-yl)pyridine
• 别名: 5-methyl-2-(4-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}piperidin-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4250064
• LogD (pH = 7.4): -1.9706172
• Log P: 1.9224713
• 摩尔折射率: 107.7952 cm^3
• 极化性: 42.353725 Å^3
• 极化表面积: 50.28 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.5
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5