3-({3-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 385348
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1nc(cn1CC1CN(Cc2c(nccc2)N)CCC1)C1CCCCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)Cn1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C20H30N6/c21-20-18(9-4-10-22-20)14-25-11-5-6-16(12-25)13-26-15-19(23-24-26)17-7-2-1-3-8-17/h4,9-10,15-17H,1-3,5-8,11-14H2,(H2,21,22)
• InChIKey: WBQYMUGCQVAUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-({3-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)pyridin-2-amine
• 别名: 3-({3-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}methyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20801497
• LogD (pH = 7.4): 2.0132513
• Log P: 3.0663984
• 摩尔折射率: 116.752 cm^3
• 极化性: 39.943356 Å^3
• 极化表面积: 72.86 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: 1
• Log P: 2.86
• LOG S: -3.22
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5