N-ethyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 518380
• 分子式: C23H28N4S
• 平均质量: 392.56022
• 单一同位素质量: 392.20346792
• SMILES: c1(ncc(s1)CN1CC(N(Cc2ccncc2)CC)CCC1)c1ccccc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1cnc(s1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C23H28N4S/c1-2-27(16-19-10-12-24-13-11-19)21-9-6-14-26(17-21)18-22-15-25-23(28-22)20-7-4-3-5-8-20/h3-5,7-8,10-13,15,21H,2,6,9,14,16-18H2,1H3
• InChIKey: ORHNPTHKDWTTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5953611
• LogD (pH = 7.4): 2.2040968
• Log P: 4.0784626
• 摩尔折射率: 127.1294 cm^3
• 极化性: 46.004654 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -2.83
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6