(4S)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 349017
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: C1([C@](CCN(C1)CC1=Cc2c(OC1)c(OC)ccc2)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C20H29NO4/c1-19(2)13-21(9-8-20(19,22)14-23-3)11-15-10-16-6-5-7-17(24-4)18(16)25-12-15/h5-7,10,22H,8-9,11-14H2,1-4H3/t20-/m1/s1
• InChIKey: MUGXIIDZXWISOA-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.5484085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6835051
• LogD (pH = 7.4): 1.0873214
• Log P: 1.8569108
• 摩尔折射率: 99.0578 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.11
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5