1-[4-(morpholine-4-carbonyl)phenyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 681181
• 分子式: C26H30N4O2S
• 平均质量: 462.607
• 单一同位素质量: 462.20894722
• SMILES: c1(c(scn1)CNC1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1scnc1c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H30N4O2S/c31-26(30-14-16-32-17-15-30)21-6-8-23(9-7-21)29-12-10-22(11-13-29)27-18-24-25(28-19-33-24)20-4-2-1-3-5-20/h1-9,19,22,27H,10-18H2
• InChIKey: ICCYQNXHULUVEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
• 别名: 1-[4-(4-morpholinylcarbonyl)phenyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2336273
• LogD (pH = 7.4): 1.5358883
• Log P: 3.3533208
• 摩尔折射率: 132.9586 cm^3
• 极化性: 51.793114 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.77
• LOG S: -4.99
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6