N-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase编号: 438852
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O2S/c1-15-24-20(14-28-15)22(27)25-11-5-6-16(13-25)12-23-21(26)19-10-4-8-17-7-2-3-9-18(17)19/h2-4,7-10,14,16H,5-6,11-13H2,1H3,(H,23,26)
• InChIKey: FBXCPJCCCSNBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC传统名: N-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• 别名: N-({1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.814776
• LogD (pH = 7.4): 2.814779
• Log P: 2.814779
• 摩尔折射率: 110.8724 cm^3
• 极化性: 42.95799 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.88
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4