(2-methoxyethyl)({1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 346484
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)c1csc(n1)C)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H34N4O2S/c1-21-29-25(20-34-21)27(32)30-13-10-24(11-14-30)26(17-22-7-4-3-5-8-22)31(15-16-33-2)19-23-9-6-12-28-18-23/h3-9,12,18,20,24,26H,10-11,13-17,19H2,1-2H3
• InChIKey: OEQBELUZENIKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-3-ylmethyl)amine
• 别名: (2-methoxyethyl)(1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)(3-pyridinylmethyl)amine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.78
• LOG S: -3.61
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.12618731
• LogD (pH = 7.4): 1.5425217
• Log P: 3.4590795
• 摩尔折射率: 137.013 cm^3
• 极化性: 52.665142 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0