3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase编号: 602288
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(sc(c1)CN1CCC(CCC(=O)Nc2ccccc2)CC1)C
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1cnc(s1)C
• InChI: InChI=1S/C19H25N3OS/c1-15-20-13-18(24-15)14-22-11-9-16(10-12-22)7-8-19(23)21-17-5-3-2-4-6-17/h2-6,13,16H,7-12,14H2,1H3,(H,21,23)
• InChIKey: KCPSVMFGWGPOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC传统名: 3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• 别名: 3-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.041406173
• LogD (pH = 7.4): 1.779997
• Log P: 2.9695222
• 摩尔折射率: 99.8692 cm^3
• 极化性: 38.022602 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6