(3R,4S)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 650345
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)Cc1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C18H29NO3/c1-5-22-13-16-10-15(6-7-17(16)21-4)12-19-9-8-18(3,20)14(2)11-19/h6-7,10,14,20H,5,8-9,11-13H2,1-4H3/t14-,18+/m1/s1
• InChIKey: TXKYWJSRNLSVCN-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[3-(ethoxymethyl)-4-methoxybenzyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.718038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8462095
• LogD (pH = 7.4): 0.8962054
• Log P: 2.0675159
• 摩尔折射率: 90.1585 cm^3
• 极化性: 35.202637 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.25
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6