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

• ChemBase编号: 373357
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(N3CCC(C(c4sccc4)O)CC3)CC2)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C27H32N4O2S/c32-26(25-7-3-17-34-25)20-8-13-30(14-9-20)23-10-15-31(16-11-23)24-6-1-5-22(18-24)29-27(33)21-4-2-12-28-19-21/h1-7,12,17-20,23,26,32H,8-11,13-16H2,(H,29,33)
• InChIKey: BXHQWVFVNALXPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.449663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22421356
• LogD (pH = 7.4): 1.7959838
• Log P: 3.45809
• 摩尔折射率: 139.0293 cm^3
• 极化性: 52.367325 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -5.82
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6