6-(1-benzothiophen-3-yl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 458394
• 分子式: C28H36N4O2S
• 平均质量: 492.67604
• 单一同位素质量: 492.25589741
• SMILES: c1(c(C(=O)NC(C)C)ccc(c2csc3c2cccc3)n1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NC(C)C)c1csc2c1cccc2
• InChI: InChI=1S/C28H36N4O2S/c1-19(2)29-28(34)23-9-10-25(24-18-35-26-8-4-3-7-22(24)26)30-27(23)31-14-11-21(12-15-31)32-13-5-6-20(16-32)17-33/h3-4,7-10,18-21,33H,5-6,11-17H2,1-2H3,(H,29,34)
• InChIKey: HFMXGNGKSBENAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-benzothiophen-3-yl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(1-benzothiophen-3-yl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-N-isopropylpyridine-3-carboxamide
• 别名: 6-(1-benzothien-3-yl)-2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-N-isopropylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.325832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.68331856
• LogD (pH = 7.4): 2.0267086
• Log P: 4.0618978
• 摩尔折射率: 143.7846 cm^3
• 极化性: 57.023315 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: 4.93
• LOG S: -6.68
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5