2-methyl-5-({4-[3-(piperidin-1-yl)azetidine-1-carbonyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 474573
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)C2(Oc3cnc(cc3)C)CCNCC2)CC(C1)N1CCCCC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCNCC1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C20H30N4O2/c1-16-5-6-18(13-22-16)26-20(7-9-21-10-8-20)19(25)24-14-17(15-24)23-11-3-2-4-12-23/h5-6,13,17,21H,2-4,7-12,14-15H2,1H3
• InChIKey: UNLZRZHCDAEWLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.817744
• LogD (pH = 7.4): -2.0111072
• Log P: 0.47682324
• 摩尔折射率: 100.7145 cm^3
• 极化性: 39.72918 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.33
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4