2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 363526
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: c1(sc(nn1)COC)NC(=O)CN1CC(CN(C)C)(O)CCC1
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C14H25N5O3S/c1-18(2)9-14(21)5-4-6-19(10-14)7-11(20)15-13-17-16-12(23-13)8-22-3/h21H,4-10H2,1-3H3,(H,15,17,20)
• InChIKey: IGRYSOUVDDDOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: 2-{3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.253598
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.157053
• LogD (pH = 7.4): -2.7576416
• Log P: -1.0696893
• 摩尔折射率: 91.4608 cm^3
• 极化性: 34.28168 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.75
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7