N-[3-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 511211
• 分子式: C28H29N5OS
• 平均质量: 483.62776
• 单一同位素质量: 483.20928157
• SMILES: n1c(csc1CCNC1CCN(c2cc(NC(=O)c3cnccc3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C28H29N5OS/c34-28(22-8-5-14-29-19-22)31-24-9-4-10-25(18-24)33-16-12-23(13-17-33)30-15-11-27-32-26(20-35-27)21-6-2-1-3-7-21/h1-10,14,18-20,23,30H,11-13,15-17H2,(H,31,34)
• InChIKey: BSSZAZBJIZWUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• 别名: N-[3-(4-{[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.693376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1228603
• LogD (pH = 7.4): 2.0767446
• Log P: 4.325781
• 摩尔折射率: 142.6312 cm^3
• 极化性: 55.122246 Å^3
• 极化表面积: 70.15 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: 3.95
• LOG S: -6.87
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8