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

• ChemBase编号: 640717
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)C=C(C)C
• Canonical SMILES: CC(=CC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H36N2O2/c1-19(2)14-25(28)27(18-24-8-5-13-29-24)17-20-9-11-26(12-10-20)23-15-21-6-3-4-7-22(21)16-23/h3-4,6-7,14,20,23-24H,5,8-13,15-18H2,1-2H3
• InChIKey: PGBYGMODTDQSKD-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}-3-methyl-N-(oxolan-2-ylmethyl)but-2-enamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-3-methyl-N-(oxolan-2-ylmethyl)but-2-enamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-methyl-N-(tetrahydro-2-furanylmethyl)-2-butenamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.43096167
• LogD (pH = 7.4): 1.6970487
• Log P: 3.8221388
• 摩尔折射率: 119.7337 cm^3
• 极化性: 46.173416 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3