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

• ChemBase编号: 736582
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1nc(cn1CC1CN(Cc2sc(nc2)C)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C14H21N5OS/c1-11-15-5-14(21-11)9-18-4-2-3-12(6-18)7-19-8-13(10-20)16-17-19/h5,8,12,20H,2-4,6-7,9-10H2,1H3
• InChIKey: VNSOEHRWWZAAPL-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-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: [1-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.904862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2931683
• LogD (pH = 7.4): -0.5286454
• Log P: 0.5020858
• 摩尔折射率: 93.8282 cm^3
• 极化性: 31.493582 Å^3
• 极化表面积: 67.07 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: 0.15
• LOG S: -1.87
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5