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

• ChemBase编号: 500105
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(c1cocc1)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1ccoc1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H32N2O3/c28-25(22-9-13-29-18-22)27(17-24-6-3-12-30-24)16-19-7-10-26(11-8-19)23-14-20-4-1-2-5-21(20)15-23/h1-2,4-5,9,13,18-19,23-24H,3,6-8,10-12,14-17H2
• InChIKey: MTGAXJGMRSJVEA-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-(oxolan-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]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): 0.03909387
• LogD (pH = 7.4): 1.3051794
• Log P: 3.4302695
• 摩尔折射率: 118.3144 cm^3
• 极化性: 45.28024 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: 3.06
• LOG S: -4.12
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6