2-(1-{1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 423254
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(nnn(c1)C1CCN(Cc2c(sc(c2)C)C)CC1)C(O)(C)C
• Canonical SMILES: Cc1sc(c(c1)CN1CCC(CC1)n1nnc(c1)C(O)(C)C)C
• InChI: InChI=1S/C17H26N4OS/c1-12-9-14(13(2)23-12)10-20-7-5-15(6-8-20)21-11-16(18-19-21)17(3,4)22/h9,11,15,22H,5-8,10H2,1-4H3
• InChIKey: YCBPSNDMDQHIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 2-(1-{1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 2-(1-{1-[(2,5-dimethyl-3-thienyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 13.691063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.023973715
• LogD (pH = 7.4): 1.6697447
• Log P: 3.1593251
• 摩尔折射率: 106.1014 cm^3
• 极化性: 35.93751 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.98
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4