N,N-dimethyl-4-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)aniline

• ChemBase编号: 841018
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(N(C)C)cc2)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)N(C)C)N1CCCCC1
• InChI: InChI=1S/C22H32N6O/c1-25(2)19-10-8-18(9-11-19)15-26-12-6-7-20(16-26)28-17-21(23-24-28)22(29)27-13-4-3-5-14-27/h8-11,17,20H,3-7,12-16H2,1-2H3
• InChIKey: JVKNLZDDMVVQPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.053985376
• LogD (pH = 7.4): 1.8332564
• Log P: 2.871165
• 摩尔折射率: 128.2317 cm^3
• 极化性: 43.762802 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.95
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4