1-[4-(morpholine-4-carbonyl)phenyl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 654402
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: n1c(csc1CCNC1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCc1scc(n1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C27H32N4O2S/c32-27(31-16-18-33-19-17-31)22-6-8-24(9-7-22)30-14-11-23(12-15-30)28-13-10-26-29-25(20-34-26)21-4-2-1-3-5-21/h1-9,20,23,28H,10-19H2
• InChIKey: RTGSJEFGKYMFJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(morpholine-4-carbonyl)phenyl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidin-4-amine
• 别名: 1-[4-(4-morpholinylcarbonyl)phenyl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-piperidinamine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33455643
• LogD (pH = 7.4): 1.2821048
• Log P: 3.5310607
• 摩尔折射率: 137.2009 cm^3
• 极化性: 53.553627 Å^3
• 极化表面积: 57.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.82
• 极化表面积: 57.7 Å^2