N-{[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 724516
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C(=O)N2CCC(CNC(=O)C)CC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C19H26N2O3/c1-13(22)20-12-14-6-8-21(9-7-14)19(23)17-10-15-4-3-5-16(15)11-18(17)24-2/h10-11,14H,3-9,12H2,1-2H3,(H,20,22)
• InChIKey: ANWNBYSTKYMESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)piperidin-4-yl]methyl}acetamide
• 别名: N-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.29087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6118774
• LogD (pH = 7.4): 1.6118777
• Log P: 1.6118777
• 摩尔折射率: 93.9178 cm^3
• 极化性: 35.5399 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4