methyl[(4-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 720939
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: C(=O)(N1C(CCOc2ccc(CN(Cc3sccc3)C)cc2)CCCC1)c1cnccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C26H31N3O2S/c1-28(20-25-8-5-17-32-25)19-21-9-11-24(12-10-21)31-16-13-23-7-2-3-15-29(23)26(30)22-6-4-14-27-18-22/h4-6,8-12,14,17-18,23H,2-3,7,13,15-16,19-20H2,1H3
• InChIKey: HTTSLYOTUZRYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(4-{2-[1-(pyridine-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-(4-{2-[1-(3-pyridinylcarbonyl)-2-piperidinyl]ethoxy}phenyl)-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.400438
• LogD (pH = 7.4): 3.1630387
• Log P: 4.2464595
• 摩尔折射率: 130.0479 cm^3
• 极化性: 49.98698 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.33
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9