2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 455762
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)Cn1nc2c(n1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-26-14-7-10-20(16-26)17-27(15-13-19-8-3-2-4-9-19)23(29)18-28-24-21-11-5-6-12-22(21)25-28/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3
• InChIKey: KVSVHNIJNAHQPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide
• 别名: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.041721717
• LogD (pH = 7.4): 1.7066872
• Log P: 3.147074
• 摩尔折射率: 126.8343 cm^3
• 极化性: 45.64979 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -3.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7