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

• ChemBase编号: 385369
• 分子式: C14H22N6S
• 平均质量: 306.42968
• 单一同位素质量: 306.16266573
• SMILES: n1nc(cn1CC1CCN(Cc2sc(nc2)C)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C14H22N6S/c1-11-16-7-14(21-11)10-19-4-2-12(3-5-19)8-20-9-13(6-15)17-18-20/h7,9,12H,2-6,8,10,15H2,1H3
• InChIKey: HRXPLBOVCNPFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9333653
• LogD (pH = 7.4): -1.4968048
• Log P: 0.3536473
• 摩尔折射率: 95.5845 cm^3
• 极化性: 32.375435 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.51
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5