1-(carbamoylmethyl)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 618498
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(C(=O)C1CCCN(C1)CC(=O)N)Cc1ccc(s1)C
• InChI: InChI=1S/C17H27N3O3S/c1-13-5-6-15(24-13)11-20(8-3-9-21)17(23)14-4-2-7-19(10-14)12-16(18)22/h5-6,14,21H,2-4,7-12H2,1H3,(H2,18,22)
• InChIKey: PMRLQDXRONARIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(3-hydroxypropyl)-N-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(3-hydroxypropyl)-N-[(5-methyl-2-thienyl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.683659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5857714
• LogD (pH = 7.4): 0.042232186
• Log P: 0.3837108
• 摩尔折射率: 95.4549 cm^3
• 极化性: 36.712833 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.88
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 8