1-(furan-2-ylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 636093
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(noc2c1CCCC2)CN(C(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H27N3O3/c1-22(14-18-17-8-2-3-9-19(17)26-21-18)20(24)15-6-4-10-23(12-15)13-16-7-5-11-25-16/h5,7,11,15H,2-4,6,8-10,12-14H2,1H3
• InChIKey: PTCJTGZWQYIOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66442764
• LogD (pH = 7.4): 1.0823811
• Log P: 2.2311552
• 摩尔折射率: 99.8812 cm^3
• 极化性: 37.84471 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5