2,4-dimethyl-N-[4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 828515
• 分子式: C29H32N6O
• 平均质量: 480.60398
• 单一同位素质量: 480.26375967
• SMILES: n1(nc(cn1)CNC1CCN(c2ccc(NC(=O)c3c(cc(cc3)C)C)cc2)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C29H32N6O/c1-21-8-13-28(22(2)18-21)29(36)32-24-9-11-26(12-10-24)34-16-14-23(15-17-34)30-19-25-20-31-35(33-25)27-6-4-3-5-7-27/h3-13,18,20,23,30H,14-17,19H2,1-2H3,(H,32,36)
• InChIKey: MQLCAJJFXXMCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[4-(4-{[(2-phenyl-1,2,3-triazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2,4-dimethyl-N-[4-(4-{[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.943506
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5199769
• LogD (pH = 7.4): 4.2982335
• Log P: 4.9993
• 摩尔折射率: 157.9589 cm^3
• 极化性: 55.25274 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 4.95
• LOG S: -7.56
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7