{1-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 347069
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4c(ncs4)c4ccccc4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C28H34N4O2S/c33-19-21-5-4-14-32(18-21)28(34)23-8-10-25(11-9-23)31-15-12-24(13-16-31)29-17-26-27(30-20-35-26)22-6-2-1-3-7-22/h1-3,6-11,20-21,24,29,33H,4-5,12-19H2
• InChIKey: UIAYHUIIRCULLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: {1-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}-1-piperidinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2723403
• LogD (pH = 7.4): 1.5746057
• Log P: 3.3920383
• 摩尔折射率: 142.3276 cm^3
• 极化性: 55.406586 Å^3
• 极化表面积: 68.7 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: 2
• Log P: 2.33
• LOG S: -5.83
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7