1-(furan-2-ylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 676667
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)NCc2c(cc3c(c2)CCC3)OC)CN(Cc2occc2)CCC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H28N2O3/c1-26-21-12-17-6-2-5-16(17)11-19(21)13-23-22(25)18-7-3-9-24(14-18)15-20-8-4-10-27-20/h4,8,10-12,18H,2-3,5-7,9,13-15H2,1H3,(H,23,25)
• InChIKey: CRDDCPHXSISRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.201916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25221178
• LogD (pH = 7.4): 1.9866874
• Log P: 3.1951282
• 摩尔折射率: 105.8954 cm^3
• 极化性: 40.675373 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.51
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6