4-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 448355
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(ncc(CN2CC(N3CCOCC3)C2)cn1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1ncc(cn1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C17H27N5O/c1-2-4-22(5-3-1)17-18-10-15(11-19-17)12-20-13-16(14-20)21-6-8-23-9-7-21/h10-11,16H,1-9,12-14H2
• InChIKey: GYWFCMPDIBLCSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.06578348
• LogD (pH = 7.4): 1.2329048
• Log P: 1.3167144
• 摩尔折射率: 92.5764 cm^3
• 极化性: 35.17405 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 0.05
• LOG S: -0.55
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4