N-(cyclohexylmethyl)-4-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine-1-carboxamide

• ChemBase编号: 413795
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1nc(cn1CC1CCN(C(=O)NCC2CCCCC2)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C18H32N6O/c1-19-12-17-14-24(22-21-17)13-16-7-9-23(10-8-16)18(25)20-11-15-5-3-2-4-6-15/h14-16,19H,2-13H2,1H3,(H,20,25)
• InChIKey: KMCLSLJZHQCMQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.134023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0914153
• LogD (pH = 7.4): 0.64282244
• Log P: 1.3787658
• 摩尔折射率: 109.9029 cm^3
• 极化性: 38.06271 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 1.49
• LOG S: -3.01
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6