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

• ChemBase编号: 699744
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: n1c(sc(c1)CN1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1)C
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H27N3O2S/c1-18-25-16-23(30-18)17-27-12-10-21(11-13-27)29-22-9-5-8-20(14-22)24(28)26-15-19-6-3-2-4-7-19/h2-9,14,16,21H,10-13,15,17H2,1H3,(H,26,28)
• InChIKey: NNDOFPQRGOUMDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.574629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0289147
• LogD (pH = 7.4): 2.753327
• Log P: 3.2799401
• 摩尔折射率: 120.6058 cm^3
• 极化性: 46.242165 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.6
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7