1-{[benzyl(1,3-thiazol-2-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 599368
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(=O)(N(Cc1nccs1)Cc1ccccc1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N(Cc1nccs1)Cc1ccccc1)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H24N4O2S/c20-19(25)16-6-9-22(10-7-16)14-18(24)23(13-17-21-8-11-26-17)12-15-4-2-1-3-5-15/h1-5,8,11,16H,6-7,9-10,12-14H2,(H2,20,25)
• InChIKey: ANAWQICANVIAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[benzyl(1,3-thiazol-2-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[benzyl(1,3-thiazol-2-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-{2-[benzyl(1,3-thiazol-2-ylmethyl)amino]-2-oxoethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.039011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84393466
• LogD (pH = 7.4): 0.5812907
• Log P: 0.7556358
• 摩尔折射率: 101.653 cm^3
• 极化性: 39.338585 Å^3
• 极化表面积: 79.53 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: 0.21
• LOG S: -3.41
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 7