N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 586064
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: c1(C(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)c(occ1)C
• Canonical SMILES: CN(CCCN(C(=O)c1ccoc1C)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H37N3O2/c1-20-25(11-16-31-20)26(30)29(13-6-12-27(2)3)19-21-9-14-28(15-10-21)24-17-22-7-4-5-8-23(22)18-24/h4-5,7-8,11,16,21,24H,6,9-10,12-15,17-19H2,1-3H3
• InChIKey: VWDFLBSIRMDOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-methylfuran-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-2-methyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4250495
• LogD (pH = 7.4): -0.7275175
• Log P: 3.2898462
• 摩尔折射率: 128.0939 cm^3
• 极化性: 48.6158 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.36
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7