4-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-2-yl}morpholine

• ChemBase编号: 431741
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c1-14-4-2-3-5-23(14)16-12-22(13-16)17(24)15-10-19-18(20-11-15)21-6-8-25-9-7-21/h10-11,14,16H,2-9,12-13H2,1H3
• InChIKey: SJPWVNKYKMFSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]pyrimidin-2-yl}morpholine
• 别名: 4-(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0787516
• LogD (pH = 7.4): 0.62277853
• Log P: 1.0898851
• 摩尔折射率: 97.3243 cm^3
• 极化性: 36.510544 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.25
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3