N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 821817
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1oc(c(c1C)CCCNC(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H27N3O3/c1-14-18(15(2)25-21-14)8-3-9-20-19(23)16-6-4-10-22(12-16)13-17-7-5-11-24-17/h5,7,11,16H,3-4,6,8-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: JLOAHKKXPAGEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.023485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1712651
• LogD (pH = 7.4): 0.56264484
• Log P: 1.7738206
• 摩尔折射率: 97.0902 cm^3
• 极化性: 36.72983 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.12
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 7