dimethyl[(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}thiophen-3-yl)methyl]amine

• ChemBase编号: 343277
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(cc(sc1)CN1CCC(Oc2cnccc2)CC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C18H25N3OS/c1-20(2)12-15-10-18(23-14-15)13-21-8-5-16(6-9-21)22-17-4-3-7-19-11-17/h3-4,7,10-11,14,16H,5-6,8-9,12-13H2,1-2H3
• InChIKey: HVZPUBPGMGNCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}thiophen-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}thiophen-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3-thienyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0595348
• LogD (pH = 7.4): 0.48204872
• Log P: 2.2034595
• 摩尔折射率: 95.8606 cm^3
• 极化性: 37.245567 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.59
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6