{1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 606900
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: O1c2c(C=C(CN3CC(CO)(CCC3)CCOC)C1)cccc2OC
• Canonical SMILES: COCCC1(CO)CCCN(C1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C20H29NO4/c1-23-10-8-20(15-22)7-4-9-21(14-20)12-16-11-17-5-3-6-18(24-2)19(17)25-13-16/h3,5-6,11,22H,4,7-10,12-15H2,1-2H3
• InChIKey: LWLSAPKFTHMTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9914475
• LogD (pH = 7.4): 0.7826663
• Log P: 1.6539681
• 摩尔折射率: 99.7084 cm^3
• 极化性: 38.675476 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.82
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7