6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 365293
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(C(=O)N)cnc(c2ccc(C(N3CCCCC3)C)cc2)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(cn1)C(=O)N)N1CCCCC1
• InChI: InChI=1S/C19H23N3O/c1-14(22-11-3-2-4-12-22)15-5-7-16(8-6-15)18-10-9-17(13-21-18)19(20)23/h5-10,13-14H,2-4,11-12H2,1H3,(H2,20,23)
• InChIKey: WOOIRUUNKIJNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-3-carboxamide
• 别名: 6-[4-(1-piperidin-1-ylethyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.508641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56986594
• LogD (pH = 7.4): 0.6029755
• Log P: 2.8476274
• 摩尔折射率: 92.8472 cm^3
• 极化性: 36.941864 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.21
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4