(3R,4R)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 430415
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: O1c2c(C=C(CN3C[C@H]([C@@](CC3)(CCOC)O)C)C1)cccc2OC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C20H29NO4/c1-15-12-21(9-7-20(15,22)8-10-23-2)13-16-11-17-5-4-6-18(24-3)19(17)25-14-16/h4-6,11,15,22H,7-10,12-14H2,1-3H3/t15-,20-/m1/s1
• InChIKey: QHYYHVPYFHBXRR-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.40562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2635579
• LogD (pH = 7.4): 0.50964814
• Log P: 1.4245191
• 摩尔折射率: 99.5803 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.66
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6