(3R,4R)-4-(2-methoxyethyl)-1-[2-(3-methoxyphenoxy)ethyl]-3-methylpiperidin-4-ol

• ChemBase编号: 559962
• 分子式: C18H29NO4
• 平均质量: 323.42716
• 单一同位素质量: 323.20965841
• SMILES: [C@]1([C@@H](CN(CC1)CCOc1cc(OC)ccc1)C)(CCOC)O
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCOc1cccc(c1)OC
• InChI: InChI=1S/C18H29NO4/c1-15-14-19(9-7-18(15,20)8-11-21-2)10-12-23-17-6-4-5-16(13-17)22-3/h4-6,13,15,20H,7-12,14H2,1-3H3/t15-,18-/m1/s1
• InChIKey: DDRMQBJDSUCOCZ-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-1-[2-(3-methoxyphenoxy)ethyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-1-[2-(3-methoxyphenoxy)ethyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-1-[2-(3-methoxyphenoxy)ethyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.40565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5349494
• LogD (pH = 7.4): 0.19872954
• Log P: 1.4106839
• 摩尔折射率: 90.9427 cm^3
• 极化性: 35.889484 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.91
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8