{1-[(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase编号: 851092
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: n1nc(cn1CC1CCN(Cc2sc(cc2)C2OCCCC2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C19H29N5OS/c20-11-16-13-24(22-21-16)12-15-6-8-23(9-7-15)14-17-4-5-19(26-17)18-3-1-2-10-25-18/h4-5,13,15,18H,1-3,6-12,14,20H2
• InChIKey: AEOPRKZXOIGBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC传统名: {1-[(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methanamine
• 别名: ({1-[(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2406237
• LogD (pH = 7.4): 0.1581264
• Log P: 2.270581
• 摩尔折射率: 116.2046 cm^3
• 极化性: 40.652325 Å^3
• 极化表面积: 69.2 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: 0.9
• LOG S: -1.7
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 6