N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-[(dimethylamino)methyl]furan-2-carboxamide

• ChemBase编号: 433384
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H29N3O2/c1-24(2)15-20-9-10-21(27-20)22(26)23-18-8-5-11-25(14-18)19-12-16-6-3-4-7-17(16)13-19/h3-4,6-7,9-10,18-19H,5,8,11-15H2,1-2H3,(H,23,26)
• InChIKey: RISZFJDJPHIZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-[(dimethylamino)methyl]furan-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-[(dimethylamino)methyl]furan-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-[(dimethylamino)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.010327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1826062
• LogD (pH = 7.4): 1.2482114
• Log P: 2.5662057
• 摩尔折射率: 108.4219 cm^3
• 极化性: 41.319237 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.65
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4