N-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide

• ChemBase编号: 387162
• 分子式: C25H32N4OS
• 平均质量: 436.61278
• 单一同位素质量: 436.22968266
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(N(C(=O)c2sccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)Cc1cnn(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C25H32N4OS/c1-19-22(17-26-28(19)3)18-29-13-11-21(12-14-29)23(16-20-8-5-4-6-9-20)27(2)25(30)24-10-7-15-31-24/h4-10,15,17,21,23H,11-14,16,18H2,1-3H3
• InChIKey: BQFHZMVYOPEGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-(1-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• 别名: N-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3071042
• LogD (pH = 7.4): 3.072456
• Log P: 4.0963225
• 摩尔折射率: 139.7923 cm^3
• 极化性: 48.716095 Å^3
• 极化表面积: 41.37 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: 3.28
• LOG S: -4.48
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7