N-(1-methoxybutan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 435872
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NC(COC)CC)cc1
• Canonical SMILES: COCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)CC
• InChI: InChI=1S/C20H32N4O3/c1-3-17(15-26-2)22-19-5-4-16(14-21-19)20(25)24-8-6-18(7-9-24)23-10-12-27-13-11-23/h4-5,14,17-18H,3,6-13,15H2,1-2H3,(H,21,22)
• InChIKey: UTPFCDGBTHXELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxybutan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(1-methoxybutan-2-yl)-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-[1-(methoxymethyl)propyl]-5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.426102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.178379
• LogD (pH = 7.4): 0.5176036
• Log P: 0.82122904
• 摩尔折射率: 107.7921 cm^3
• 极化性: 40.65049 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.34
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7