N,N-diethyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 430953
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n(cc(n1)CN1CC(C(=O)N(CC)CC)CCC1)c1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nnn(c1)c1ccccc1)CC
• InChI: InChI=1S/C19H27N5O/c1-3-23(4-2)19(25)16-9-8-12-22(13-16)14-17-15-24(21-20-17)18-10-6-5-7-11-18/h5-7,10-11,15-16H,3-4,8-9,12-14H2,1-2H3
• InChIKey: LHRGXJRGTBIUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4754718
• LogD (pH = 7.4): 2.0255277
• Log P: 2.2841008
• 摩尔折射率: 100.1379 cm^3
• 极化性: 38.78969 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6