N-(2-hydroxy-3-methoxypropyl)-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 730555
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C1(C(=O)NCC(O)COC)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: COCC(CNC(=O)C1(Cc2c(C1)cccc2)N1CCCCC1)O
• InChI: InChI=1S/C19H28N2O3/c1-24-14-17(22)13-20-18(23)19(21-9-5-2-6-10-21)11-15-7-3-4-8-16(15)12-19/h3-4,7-8,17,22H,2,5-6,9-14H2,1H3,(H,20,23)
• InChIKey: UUTGJDGKFDUYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-3-methoxypropyl)-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(2-hydroxy-3-methoxypropyl)-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-(2-hydroxy-3-methoxypropyl)-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.070572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9777457
• LogD (pH = 7.4): 0.79507
• Log P: 1.598879
• 摩尔折射率: 94.3268 cm^3
• 极化性: 36.853607 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5