N-(1-benzothiophen-5-ylmethyl)-1-(carbamoylmethyl)piperidine-4-carboxamide

• ChemBase编号: 791285
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: C(=O)(NCc1cc2c(scc2)cc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H21N3O2S/c18-16(21)11-20-6-3-13(4-7-20)17(22)19-10-12-1-2-15-14(9-12)5-8-23-15/h1-2,5,8-9,13H,3-4,6-7,10-11H2,(H2,18,21)(H,19,22)
• InChIKey: AZKZOLPRJNNVOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-5-ylmethyl)-1-(carbamoylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-(1-benzothiophen-5-ylmethyl)-1-(carbamoylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(1-benzothien-5-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.492317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8843537
• LogD (pH = 7.4): 0.6800677
• Log P: 0.95155215
• 摩尔折射率: 90.9484 cm^3
• 极化性: 36.272835 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.49
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5