2-({4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)-6-methylpyridine

• ChemBase编号: 380451
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: n1nc(cn1CC1CCN(Cc2nc(ccc2)C)CC1)C1CCCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H29N5/c1-16-5-4-8-19(21-16)14-24-11-9-17(10-12-24)13-25-15-20(22-23-25)18-6-2-3-7-18/h4-5,8,15,17-18H,2-3,6-7,9-14H2,1H3
• InChIKey: DLXMPGYFVFXLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)-6-methylpyridine
• IUPAC传统名: 2-({4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}methyl)-6-methylpyridine
• 别名: 2-({4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}methyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7674878
• LogD (pH = 7.4): 2.4938443
• Log P: 3.0275834
• 摩尔折射率: 111.3052 cm^3
• 极化性: 38.729656 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.77
• LOG S: -1.73
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5