N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-acetamido-N-(2-methoxyethyl)propanamide

• ChemBase编号: 539983
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(C(=O)CCNC(=O)C)CCOC)CCC1
• Canonical SMILES: COCCN(C(=O)CCNC(=O)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H35N3O3/c1-18(27)24-10-9-23(28)26(12-13-29-2)17-19-6-5-11-25(16-19)22-14-20-7-3-4-8-21(20)15-22/h3-4,7-8,19,22H,5-6,9-17H2,1-2H3,(H,24,27)
• InChIKey: GZBBBZMBBJLHAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-acetamido-N-(2-methoxyethyl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-acetamido-N-(2-methoxyethyl)propanamide
• 别名: N~3~-acetyl-N~1~-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N~1~-(2-methoxyethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.850452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.236898
• LogD (pH = 7.4): -0.9378296
• Log P: 1.1435713
• 摩尔折射率: 115.3234 cm^3
• 极化性: 44.65696 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.78
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8