1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase编号: 531783
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(ncc(s1)CN1C(C(=O)NC)CCCC1)c1cc(OC)ccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cnc(s1)c1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O2S/c1-19-17(22)16-8-3-4-9-21(16)12-15-11-20-18(24-15)13-6-5-7-14(10-13)23-2/h5-7,10-11,16H,3-4,8-9,12H2,1-2H3,(H,19,22)
• InChIKey: DSARAHUGGBDOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• 别名: 1-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.267001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77398443
• LogD (pH = 7.4): 2.2950466
• Log P: 2.5300128
• 摩尔折射率: 105.8488 cm^3
• 极化性: 37.634045 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.72
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5