3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 694505
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(c(ncs1)C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1scnc1C
• InChI: InChI=1S/C17H20N2O2S/c1-12-16(22-11-18-12)10-19-7-3-6-15(9-19)13-4-2-5-14(8-13)17(20)21/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: ABBMUIVGHKAWDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7730076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10811733
• LogD (pH = 7.4): 0.1087839
• Log P: 0.11251226
• 摩尔折射率: 88.1495 cm^3
• 极化性: 33.551716 Å^3
• 极化表面积: 53.43 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: 2.61
• LOG S: -3.74
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4