{1-[4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 352709
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: n1(nc(cn1)CNC1CCN(c2ccc(C(=O)N3CC(CO)CCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C27H34N6O2/c34-20-21-5-4-14-32(19-21)27(35)22-8-10-25(11-9-22)31-15-12-23(13-16-31)28-17-24-18-29-33(30-24)26-6-2-1-3-7-26/h1-3,6-11,18,21,23,28,34H,4-5,12-17,19-20H2
• InChIKey: YKJYDLJAYXPKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(4-{[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: {1-[4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}-1-piperidinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.59832954
• LogD (pH = 7.4): 1.1745673
• Log P: 1.8755
• 摩尔折射率: 149.6583 cm^3
• 极化性: 52.862186 Å^3
• 极化表面积: 86.52 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: 6
• 质子供体: 2
• Log P: 2.29
• LOG S: -5.84
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 7