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

• ChemBase编号: 405030
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(ccn1)C(C)C)C1CN(c2ncc(C(=O)NCC)cc2)CCC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H27N5O/c1-4-20-19(25)15-7-8-17(22-12-15)23-10-5-6-16(13-23)18-21-9-11-24(18)14(2)3/h7-9,11-12,14,16H,4-6,10,13H2,1-3H3,(H,20,25)
• InChIKey: VQAJDAKFLGGRBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.618711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3062432
• LogD (pH = 7.4): 2.208148
• Log P: 2.3164625
• 摩尔折射率: 100.4687 cm^3
• 极化性: 37.3394 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.41
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5