3-(1H-imidazol-1-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 767986
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H21N5OS/c25-19(22-17-5-3-16(4-6-17)18-12-26-14-21-18)24-8-1-2-15(11-24)10-23-9-7-20-13-23/h3-7,9,12-15H,1-2,8,10-11H2,(H,22,25)
• InChIKey: OZPYFKQDYJGMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide
• 别名: 3-(1H-imidazol-1-ylmethyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.072812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9012201
• LogD (pH = 7.4): 2.3654974
• Log P: 2.4338772
• 摩尔折射率: 103.4554 cm^3
• 极化性: 39.94705 Å^3
• 极化表面积: 63.05 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: 2.43
• LOG S: -3.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4