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

• ChemBase编号: 579244
• 分子式: C25H36N4O2S
• 平均质量: 456.64394
• 单一同位素质量: 456.25589741
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCCc3c(ncs3)C)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCCc1scnc1C
• InChI: InChI=1S/C25H36N4O2S/c1-19-24(32-18-27-19)5-2-12-26-22-10-14-28(15-11-22)23-8-6-21(7-9-23)25(31)29-13-3-4-20(16-29)17-30/h6-9,18,20,22,26,30H,2-5,10-17H2,1H3
• InChIKey: JUMFHZFPRVMMQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0040728
• LogD (pH = 7.4): -0.4131867
• Log P: 2.2235627
• 摩尔折射率: 131.6649 cm^3
• 极化性: 49.817657 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -5.44
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 8