(3S,4S)-1-[2-(4-methoxyphenoxy)ethyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 679449
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@H]1([C@H](CN(C1)CCOc1ccc(cc1)OC)O)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)OCCN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C18H28N2O3/c1-22-15-5-7-16(8-6-15)23-12-11-19-13-17(18(21)14-19)20-9-3-2-4-10-20/h5-8,17-18,21H,2-4,9-14H2,1H3/t17-,18-/m0/s1
• InChIKey: ZMSJTYJRDGENKS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(4-methoxyphenoxy)ethyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(4-methoxyphenoxy)ethyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2-(4-methoxyphenoxy)ethyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5633295
• LogD (pH = 7.4): 0.008679128
• Log P: 1.8034656
• 摩尔折射率: 90.8283 cm^3
• 极化性: 35.992958 Å^3
• 极化表面积: 45.17 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: 2.57
• LOG S: -2.73
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6