1-(furan-2-ylmethyl)-N-[1-(methylcarbamoyl)cyclohexyl]piperidine-3-carboxamide

• ChemBase编号: 838013
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)C1CN(Cc2occc2)CCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H29N3O3/c1-20-18(24)19(9-3-2-4-10-19)21-17(23)15-7-5-11-22(13-15)14-16-8-6-12-25-16/h6,8,12,15H,2-5,7,9-11,13-14H2,1H3,(H,20,24)(H,21,23)
• InChIKey: UPJQIGJLZTUWEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[1-(methylcarbamoyl)cyclohexyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[1-(methylcarbamoyl)cyclohexyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-{1-[(methylamino)carbonyl]cyclohexyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.308557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3194306
• LogD (pH = 7.4): 0.43444708
• Log P: 1.5427753
• 摩尔折射率: 95.7959 cm^3
• 极化性: 37.31349 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 0.65
• LOG S: -2.29
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5