4-(2-{[5-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine

• ChemBase编号: 609515
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: n1c(OC(CN2CCOCC2)CCC=C)ccc(CN2CCCCC2)c1
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CN1CCCCC1)CN1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-2-3-7-20(18-24-12-14-25-15-13-24)26-21-9-8-19(16-22-21)17-23-10-5-4-6-11-23/h2,8-9,16,20H,1,3-7,10-15,17-18H2
• InChIKey: ARNTZCWGDBDKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[5-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine
• IUPAC传统名: 4-(2-{[5-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine
• 别名: 4-(2-{[5-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7703549
• LogD (pH = 7.4): 2.2700384
• Log P: 3.3085134
• 摩尔折射率: 106.645 cm^3
• 极化性: 41.624233 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.2
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9