1-(diphenylmethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 708229
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C24H29N5O/c1-27-16-10-9-15-21(27)17-28(2)24(30)22-18-29(26-25-22)23(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,18,21,23H,9-10,15-17H2,1-2H3
• InChIKey: ALYPXKQQURDNET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-methyl-N-[(1-methyl-2-piperidinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5311052
• LogD (pH = 7.4): 3.3049743
• Log P: 4.141564
• 摩尔折射率: 130.5449 cm^3
• 极化性: 45.57803 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6