N-[2-(3-methoxyphenyl)-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 478669
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)Cc2ncsc2)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)Cc1ncsc1
• InChI: InChI=1S/C26H30N4O3S/c1-29(26(32)21-6-4-10-27-16-21)24(14-19-5-3-7-23(13-19)33-2)20-8-11-30(12-9-20)25(31)15-22-17-34-18-28-22/h3-7,10,13,16-18,20,24H,8-9,11-12,14-15H2,1-2H3
• InChIKey: RDSWTHZYPROBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(1,3-thiazol-4-ylacetyl)-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): 2.556937
• LogD (pH = 7.4): 2.5620148
• Log P: 2.5620801
• 摩尔折射率: 132.3725 cm^3
• 极化性: 50.65111 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.82
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7