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

• ChemBase编号: 500426
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCC(CC2)NC)cc1)C(C)C
• Canonical SMILES: CNC1CCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)20-23-10-14-27(20)11-4-9-24-21(28)17-5-6-19(25-15-17)26-12-7-18(22-3)8-13-26/h5-6,10,14-16,18,22H,4,7-9,11-13H2,1-3H3,(H,24,28)
• InChIKey: QRGYCKJBUHRWLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.782241
• LogD (pH = 7.4): -1.4077234
• Log P: 1.5096228
• 摩尔折射率: 113.2227 cm^3
• 极化性: 42.628345 Å^3
• 极化表面积: 75.08 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: 1.32
• LOG S: -3.13
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 8