N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 645123
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)NCc2cc3c(OCCC3)cc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H26N2O3/c24-21(18-4-1-9-23(14-18)15-19-6-3-10-25-19)22-13-16-7-8-20-17(12-16)5-2-11-26-20/h3,6-8,10,12,18H,1-2,4-5,9,11,13-15H2,(H,22,24)
• InChIKey: HLYBCJALHSVDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.147421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29445547
• LogD (pH = 7.4): 1.432807
• Log P: 2.6718998
• 摩尔折射率: 100.9248 cm^3
• 极化性: 38.913353 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 2.67
• LOG S: -4.07
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5