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

• ChemBase编号: 656078
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C3CC(OCC3)(C)C)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)C1CCOC(C1)(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H38N4O3/c1-27(2)19-22(13-17-34-27)25(32)31-15-10-21(11-16-31)24(18-20-8-6-5-7-9-20)30(4)26(33)23-12-14-29(3)28-23/h5-9,12,14,21-22,24H,10-11,13,15-19H2,1-4H3
• InChIKey: JWUGASYPTTUOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-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): 2.990305
• LogD (pH = 7.4): 2.9903088
• Log P: 2.9903088
• 摩尔折射率: 144.847 cm^3
• 极化性: 51.245342 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -4.75
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6