1-(morpholin-4-yl)-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 443857
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(CC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H25N5O2S/c24-17(22-6-8-25-9-7-22)12-21-4-1-2-15(10-21)18-19-3-5-23(18)11-16-13-26-14-20-16/h3,5,13-15H,1-2,4,6-12H2
• InChIKey: PMGGIUZXDPGNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}acetyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2401707
• LogD (pH = 7.4): -0.15245792
• Log P: 0.20868003
• 摩尔折射率: 99.996 cm^3
• 极化性: 38.464077 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.49
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5