N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 612693
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H34N2O3/c1-19-25(10-14-30-19)26(29)28(18-24-7-4-13-31-24)17-20-8-11-27(12-9-20)23-15-21-5-2-3-6-22(21)16-23/h2-3,5-6,10,14,20,23-24H,4,7-9,11-13,15-18H2,1H3
• InChIKey: BVVGBWQAIRPYQZ-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}-2-methyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23865516
• LogD (pH = 7.4): 1.5047407
• Log P: 3.6298308
• 摩尔折射率: 123.4641 cm^3
• 极化性: 47.04643 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 3.55
• LOG S: -4.22
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6