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

• ChemBase编号: 462038
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C26H41N3O2/c1-3-27(4-2)20-26(30)29(19-25-10-7-15-31-25)18-21-11-13-28(14-12-21)24-16-22-8-5-6-9-23(22)17-24/h5-6,8-9,21,24-25H,3-4,7,10-20H2,1-2H3
• InChIKey: JDDRHZMHGKMDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(diethylamino)-N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N~1~-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N~2~,N~2~-diethyl-N~1~-(tetrahydro-2-furanylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.861338
• LogD (pH = 7.4): 0.17332672
• Log P: 3.040964
• 摩尔折射率: 128.0567 cm^3
• 极化性: 49.780823 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -2.53
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6