N,N-diethyl-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 378088
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2)CC
• InChI: InChI=1S/C24H29N5O2/c1-3-27(4-2)23(30)20-12-8-14-28(15-20)24(31)22-17-29(26-25-22)16-19-11-7-10-18-9-5-6-13-21(18)19/h5-7,9-11,13,17,20H,3-4,8,12,14-16H2,1-2H3
• InChIKey: KNJXWCHXIFSXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0010657
• LogD (pH = 7.4): 3.0010662
• Log P: 3.0010662
• 摩尔折射率: 132.2217 cm^3
• 极化性: 46.851643 Å^3
• 极化表面积: 71.33 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: 2.84
• LOG S: -3.86
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4