N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 432544
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(C1CN(CCc3ccccc3)CCC1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-25(21(27)17-9-10-19-20(14-17)23-24-22-19)18-8-5-12-26(15-18)13-11-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3,(H,22,23,24)
• InChIKey: KJOJJHGDTCOZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.990608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27435222
• LogD (pH = 7.4): 1.9729193
• Log P: 2.3281658
• 摩尔折射率: 107.5278 cm^3
• 极化性: 41.66569 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.06
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5