N-(1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)-2-(dimethylamino)-N-methylacetamide

• ChemBase编号: 600173
• 分子式: C26H39N5O2
• 平均质量: 453.62016
• 单一同位素质量: 453.31037551
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CCC(C(N(C(=O)CN(C)C)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)CCn1nc(cc1C)C)Cc1ccccc1)C)C
• InChI: InChI=1S/C26H39N5O2/c1-20-17-21(2)31(27-20)16-13-25(32)30-14-11-23(12-15-30)24(18-22-9-7-6-8-10-22)29(5)26(33)19-28(3)4/h6-10,17,23-24H,11-16,18-19H2,1-5H3
• InChIKey: GMXCHXANSGMFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)-2-(dimethylamino)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-{1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)-N-methylacetamide
• 别名: N~1~-(1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2-phenylethyl)-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2272543
• LogD (pH = 7.4): 1.4126521
• Log P: 1.766144
• 摩尔折射率: 144.1093 cm^3
• 极化性: 51.09241 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.93
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 8