{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 520136
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H31NO3/c1-23-10-8-20(15-22)7-4-9-21(14-20)13-18-11-16-5-3-6-17(16)12-19(18)24-2/h11-12,22H,3-10,13-15H2,1-2H3
• InChIKey: YIDXYGKWFODPSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0933321
• LogD (pH = 7.4): 1.667558
• Log P: 2.7282422
• 摩尔折射率: 98.0124 cm^3
• 极化性: 38.006275 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.86
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7