N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 655070
• 分子式: C27H36N4OS
• 平均质量: 464.66594
• 单一同位素质量: 464.26098279
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(N(C(=O)c2cscc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H36N4OS/c1-5-31-21(3)25(20(2)28-31)18-30-14-11-23(12-15-30)26(17-22-9-7-6-8-10-22)29(4)27(32)24-13-16-33-19-24/h6-10,13,16,19,23,26H,5,11-12,14-15,17-18H2,1-4H3
• InChIKey: UEHJSJPFUZXWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-(1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide
• 别名: N-(1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5497622
• LogD (pH = 7.4): 3.295439
• Log P: 4.452061
• 摩尔折射率: 149.3483 cm^3
• 极化性: 52.314766 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7