{1-[(1-{[1-(2-methylpyridin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}methanamine

• ChemBase编号: 393196
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1nc(cn1CC1CCN(c2cc(ncc2)C)CC1)CN1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1nnn(c1)CC1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C21H33N7/c1-17-12-21(2-7-23-17)27-10-5-19(6-11-27)14-28-16-20(24-25-28)15-26-8-3-18(13-22)4-9-26/h2,7,12,16,18-19H,3-6,8-11,13-15,22H2,1H3
• InChIKey: WCOXAGXHWMVOOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.342759
• LogD (pH = 7.4): -3.1518853
• Log P: 1.007102
• 摩尔折射率: 124.7409 cm^3
• 极化性: 43.308403 Å^3
• 极化表面积: 76.1 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: 1
• Log P: 1.48
• LOG S: -2.25
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 6