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

• ChemBase编号: 832331
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)C2(Oc3c(nccc3)C)CCNCC2)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C20H31N3O3/c1-3-14-25-17-6-5-13-23(15-17)19(24)20(8-11-21-12-9-20)26-18-7-4-10-22-16(18)2/h4,7,10,17,21H,3,5-6,8-9,11-15H2,1-2H3
• InChIKey: UADPLJAPYCBQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[4-(3-propoxypiperidine-1-carbonyl)piperidin-4-yl]oxy}pyridine
• IUPAC传统名: 2-methyl-3-{[4-(3-propoxypiperidine-1-carbonyl)piperidin-4-yl]oxy}pyridine
• 别名: 2-methyl-3-({4-[(3-propoxypiperidin-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): -2.517133
• LogD (pH = 7.4): -1.165852
• Log P: 1.0174898
• 摩尔折射率: 100.3795 cm^3
• 极化性: 39.628307 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.52
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6