4-{2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]propyl}morpholine

• ChemBase编号: 752970
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(CN2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C1CCCC1)CN1CCOCC1
• InChI: InChI=1S/C19H33N5O/c1-16(14-22-10-12-25-13-11-22)23-8-6-18(7-9-23)24-15-19(20-21-24)17-4-2-3-5-17/h15-18H,2-14H2,1H3
• InChIKey: OZFBPFWGZCOPFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]propyl}morpholine
• IUPAC传统名: 4-{2-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]propyl}morpholine
• 别名: 4-{2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]propyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2727736
• LogD (pH = 7.4): 0.21579874
• Log P: 2.064059
• 摩尔折射率: 111.4746 cm^3
• 极化性: 38.96703 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.7
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5