N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 821366
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(CC(=O)N2CCC(C(N(C(=O)c3ncccc3)C)Cc3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C27H32N4O3/c1-19-23(20(2)34-29-19)18-26(32)31-15-12-22(13-16-31)25(17-21-9-5-4-6-10-21)30(3)27(33)24-11-7-8-14-28-24/h4-11,14,22,25H,12-13,15-18H2,1-3H3
• InChIKey: WONQJJQIGSFCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• 别名: N-(1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7563722
• LogD (pH = 7.4): 2.7564347
• Log P: 2.7564354
• 摩尔折射率: 131.8841 cm^3
• 极化性: 49.86118 Å^3
• 极化表面积: 79.54 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: 2.81
• LOG S: -4.65
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7