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

• ChemBase编号: 373777
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(nc(sc1)C)C(=O)N1CC(COc2ccc(CN(CCc3ncccc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1csc(n1)C)CCc1ccccn1
• InChI: InChI=1S/C26H32N4O2S/c1-20-28-25(19-33-20)26(31)30-14-5-6-22(17-30)18-32-24-10-8-21(9-11-24)16-29(2)15-12-23-7-3-4-13-27-23/h3-4,7-11,13,19,22H,5-6,12,14-18H2,1-2H3
• InChIKey: DZGUQXVJBXYTHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2020627
• LogD (pH = 7.4): 1.8436649
• Log P: 3.3599968
• 摩尔折射率: 132.0859 cm^3
• 极化性: 50.808105 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.48
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9