N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 668725
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C#CC)CC1)C)c1cnccc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C(N(C(=O)c1cccnc1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H29N3O3/c1-4-7-24(29)28-14-11-20(12-15-28)23(17-19-8-5-10-22(16-19)31-3)27(2)25(30)21-9-6-13-26-18-21/h5-6,8-10,13,16,18,20,23H,11-12,14-15,17H2,1-3H3
• InChIKey: WITPZWCTWMLORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylpyridine-3-carboxamide
• 别名: N-[1-[1-(2-butynoyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.919899
• LogD (pH = 7.4): 2.9247801
• Log P: 2.9248426
• 摩尔折射率: 121.4553 cm^3
• 极化性: 45.855495 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.98
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6