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

• ChemBase编号: 692037
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccnc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H22N4OS/c26-21(24-19-7-5-17(6-8-19)20-14-27-15-23-20)18-4-2-10-25(13-18)12-16-3-1-9-22-11-16/h1,3,5-9,11,14-15,18H,2,4,10,12-13H2,(H,24,26)
• InChIKey: VFVRGLYLWWBVCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2170302
• LogD (pH = 7.4): 1.976182
• Log P: 3.0521586
• 摩尔折射率: 108.9216 cm^3
• 极化性: 42.632523 Å^3
• 极化表面积: 58.12 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: 2.93
• LOG S: -4.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5