[1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase编号: 434079
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1nc2c(n1C)ccc(C(=O)N1CCC(CC1)(CO)CCCc1ccccc1)c2
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C23H28N4O2/c1-26-21-10-9-19(16-20(21)24-25-26)22(29)27-14-12-23(17-28,13-15-27)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,16,28H,5,8,11-15,17H2,1H3
• InChIKey: CHTTUYBNOWWHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(1-methyl-1,2,3-benzotriazole-5-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• 别名: [1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.105701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3471208
• LogD (pH = 7.4): 3.3471217
• Log P: 3.3471217
• 摩尔折射率: 124.9843 cm^3
• 极化性: 44.3523 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.23
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6