1-(carbamoylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 503624
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H25N3O2S/c18-16(21)10-20-7-3-4-12(9-20)17(22)19-8-13-11-23-15-6-2-1-5-14(13)15/h11-12H,1-10H2,(H2,18,21)(H,19,22)
• InChIKey: KOTHACVLPMOBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.422115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48261735
• LogD (pH = 7.4): 1.1890458
• Log P: 1.5965704
• 摩尔折射率: 91.9804 cm^3
• 极化性: 35.260746 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: 1.61
• LOG S: -3.02
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5