(3R,4R)-4-amino-1-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-3-ol

• ChemBase编号: 829516
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)Cc1cc(c(cc1)OCC=C(C)C)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC=C(C)C)CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C19H30N2O3/c1-4-23-19-11-15(5-6-18(19)24-10-8-14(2)3)12-21-9-7-16(20)17(22)13-21/h5-6,8,11,16-17,22H,4,7,9-10,12-13,20H2,1-3H3/t16-,17-/m1/s1
• InChIKey: UDTASYKKDJJFBW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-({3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{3-ethoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}piperidin-3-ol

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.405698
• LogD (pH = 7.4): -0.5632623
• Log P: 1.8382372
• 摩尔折射率: 97.8728 cm^3
• 极化性: 38.322544 Å^3
• 极化表面积: 67.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.238597
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 2.6
• LOG S: -2.85
• 极化表面积: 67.95 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5