4-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 475868
• 分子式: C22H33N5O2S
• 平均质量: 431.59472
• 单一同位素质量: 431.23549632
• SMILES: c12n(c(c(n1)C)CN1CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC1)ccs2
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)C1CCN(CC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H33N5O2S/c1-17-20(27-12-15-30-22(27)23-17)16-24-6-4-19(5-7-24)25-8-2-18(3-9-25)21(28)26-10-13-29-14-11-26/h12,15,18-19H,2-11,13-14,16H2,1H3
• InChIKey: CWJNBBTUEXUWAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 1'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8771887
• LogD (pH = 7.4): -2.0828962
• Log P: 0.30784464
• 摩尔折射率: 131.0472 cm^3
• 极化性: 45.984417 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.28
• LOG S: -0.87
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4