6-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 554896
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: N1(c2ncc(C(=O)N)cc2)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C16H19N3O2S/c17-16(21)12-3-4-14(18-10-12)19-7-5-11(6-8-19)15(20)13-2-1-9-22-13/h1-4,9-11,15,20H,5-8H2,(H2,17,21)
• InChIKey: YWGQBJDTJZSVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 6-{4-[hydroxy(2-thienyl)methyl]-1-piperidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.65331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6925564
• LogD (pH = 7.4): 1.7831995
• Log P: 1.784497
• 摩尔折射率: 87.4366 cm^3
• 极化性: 32.61582 Å^3
• 极化表面积: 79.45 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: 2
• Log P: 1.53
• LOG S: -2.82
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4