dimethyl({4-[1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 521211
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)nnn(c1)c1ccccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C23H27N5O/c1-26(2)16-18-11-13-19(14-12-18)22-10-6-7-15-27(22)23(29)21-17-28(25-24-21)20-8-4-3-5-9-20/h3-5,8-9,11-14,17,22H,6-7,10,15-16H2,1-2H3
• InChIKey: ZFSJBMPERDNPFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78108865
• LogD (pH = 7.4): 2.4113474
• Log P: 3.9380343
• 摩尔折射率: 116.244 cm^3
• 极化性: 44.498386 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.35
• LOG S: -4.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5