N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 495402
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)Cc3c(onc3C)C)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)Cc1c(C)noc1C)Cc1ccccc1)C
• InChI: InChI=1S/C26H33N5O3/c1-18-22(19(2)34-28-18)17-25(32)31-14-10-21(11-15-31)24(16-20-8-6-5-7-9-20)30(4)26(33)23-12-13-29(3)27-23/h5-9,12-13,21,24H,10-11,14-17H2,1-4H3
• InChIKey: DTBNQJKAVNKZLV-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,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4019191
• LogD (pH = 7.4): 2.4019673
• Log P: 2.401968
• 摩尔折射率: 142.9444 cm^3
• 极化性: 49.34638 Å^3
• 极化表面积: 84.47 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: 6
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.63
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 7