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

• ChemBase编号: 330113
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCC(CC2)CO)cc1)C(C)C
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)20-22-9-13-26(20)10-3-8-23-21(28)18-4-5-19(24-14-18)25-11-6-17(15-27)7-12-25/h4-5,9,13-14,16-17,27H,3,6-8,10-12,15H2,1-2H3,(H,23,28)
• InChIKey: LHOAOOLUGBWMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)piperidin-1-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.558258
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5834033
• LogD (pH = 7.4): 1.4850929
• Log P: 1.6445249
• 摩尔折射率: 111.6086 cm^3
• 极化性: 41.72953 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 1.4
• LOG S: -3.21
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8