2-[({1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 818951
• 分子式: C16H19ClN2O2
• 平均质量: 306.78726
• 单一同位素质量: 306.11350554
• SMILES: c1(oc(cc1)CN1CC(OCc2ncccc2)CCC1)Cl
• Canonical SMILES: Clc1ccc(o1)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C16H19ClN2O2/c17-16-7-6-15(21-16)11-19-9-3-5-14(10-19)20-12-13-4-1-2-8-18-13/h1-2,4,6-8,14H,3,5,9-12H2
• InChIKey: GPGBMJNOZLWUSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(5-chlorofuran-2-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(5-chloro-2-furyl)methyl]piperidin-3-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60342383
• LogD (pH = 7.4): 2.092105
• Log P: 2.3008063
• 摩尔折射率: 81.9857 cm^3
• 极化性: 32.221302 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -1.16
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5