2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 859847
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(O)CN1CCCC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H25N5O2/c24-17(12-23-19-15-6-1-2-7-16(15)20-23)22-11-5-8-18(25,14-22)13-21-9-3-4-10-21/h1-2,6-7,25H,3-5,8-14H2
• InChIKey: SJAKPVOTZDAABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.022133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6059325
• LogD (pH = 7.4): -1.1955781
• Log P: 0.7286492
• 摩尔折射率: 106.2496 cm^3
• 极化性: 37.75997 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.41
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4