methyl[2-(pyridin-2-yl)ethyl][(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 383318
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: N1(C(=O)c2sccc2)CC(COc2ccc(CN(CCc3ncccc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccs1)CCc1ccccn1
• InChI: InChI=1S/C26H31N3O2S/c1-28(16-13-23-7-2-3-14-27-23)18-21-9-11-24(12-10-21)31-20-22-6-4-15-29(19-22)26(30)25-8-5-17-32-25/h2-3,5,7-12,14,17,22H,4,6,13,15-16,18-20H2,1H3
• InChIKey: KZTGDIIYCQAUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(pyridin-2-yl)ethyl][(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl[2-(pyridin-2-yl)ethyl][(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: N-methyl-2-(2-pyridinyl)-N-(4-{[1-(2-thienylcarbonyl)-3-piperidinyl]methoxy}benzyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9472392
• LogD (pH = 7.4): 2.5888383
• Log P: 4.1051702
• 摩尔折射率: 129.6987 cm^3
• 极化性: 49.926918 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: 3.36
• LOG S: -4.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9