2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide

• ChemBase编号: 559604
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(N1CCC(NC(=O)CC2c3c(CC2)cccc3)CC1)N1CCOCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c25-20(15-17-6-5-16-3-1-2-4-19(16)17)22-18-7-9-23(10-8-18)21(26)24-11-13-27-14-12-24/h1-4,17-18H,5-15H2,(H,22,25)
• InChIKey: TWJSNHBYRJURNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(4-morpholinylcarbonyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.734277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.958017
• LogD (pH = 7.4): 0.9580174
• Log P: 0.9580174
• 摩尔折射率: 103.74 cm^3
• 极化性: 39.94235 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3