2,2-diethyl-4-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}morpholine

• ChemBase编号: 591346
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2cnc(N3CC(OCC3)(CC)CC)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N1CCOC(C1)(CC)CC
• InChI: InChI=1S/C21H33N3O3/c1-4-21(5-2)16-24(11-12-27-21)19-9-8-18(13-22-19)20(25)23-10-6-7-17(14-23)15-26-3/h8-9,13,17H,4-7,10-12,14-16H2,1-3H3
• InChIKey: KDGMLZRLOCODRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diethyl-4-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}morpholine
• IUPAC传统名: 2,2-diethyl-4-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}morpholine
• 别名: 2,2-diethyl-4-(5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.66461
• LogD (pH = 7.4): 2.742018
• Log P: 2.7431068
• 摩尔折射率: 107.8892 cm^3
• 极化性: 40.959354 Å^3
• 极化表面积: 54.9 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6