3-[({1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase编号: 576124
• 分子式: C16H19ClN2OS
• 平均质量: 322.85286
• 单一同位素质量: 322.09066192
• SMILES: s1c(ccc1CN1CCC(CC1)OCc1cnccc1)Cl
• Canonical SMILES: Clc1ccc(s1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H19ClN2OS/c17-16-4-3-15(21-16)11-19-8-5-14(6-9-19)20-12-13-2-1-7-18-10-13/h1-4,7,10,14H,5-6,8-9,11-12H2
• InChIKey: GOHFWOKGXKAIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.65

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79705095
• LogD (pH = 7.4): 2.56516
• Log P: 3.0655513
• 摩尔折射率: 86.3865 cm^3
• 极化性: 33.976616 Å^3
• 极化表面积: 25.36 Å^2