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

• ChemBase编号: 669488
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(c(ccs1)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1ccsc1CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H22N2OS/c1-14-6-9-21-17(14)12-19-8-3-5-16(11-19)20-13-15-4-2-7-18-10-15/h2,4,6-7,9-10,16H,3,5,8,11-13H2,1H3
• InChIKey: JAASAHDYKHAYHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.059801366
• LogD (pH = 7.4): 1.7135788
• Log P: 3.266335
• 摩尔折射率: 87.2422 cm^3
• 极化性: 33.8049 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -1.33
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5