N-[2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 526056
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(C(N(C(=O)c2cnccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C26H30N4O3S/c1-18-28-23(17-34-18)26(32)30-12-9-20(10-13-30)24(15-19-6-4-8-22(14-19)33-3)29(2)25(31)21-7-5-11-27-16-21/h4-8,11,14,16-17,20,24H,9-10,12-13,15H2,1-3H3
• InChIKey: ZUPXCUXYYYEJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7000327
• LogD (pH = 7.4): 2.7049167
• Log P: 2.7049794
• 摩尔折射率: 132.7618 cm^3
• 极化性: 50.3735 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -4.13
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6