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

• ChemBase编号: 765079
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)Cc1cc(c(cc1)OC)OCCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1OCCN1CCOCC1)CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C19H31N3O4/c1-24-18-3-2-15(13-22-5-4-16(20)17(23)14-22)12-19(18)26-11-8-21-6-9-25-10-7-21/h2-3,12,16-17,23H,4-11,13-14,20H2,1H3/t16-,17-/m1/s1
• InChIKey: DPPRWTMBZUKZAQ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.238597
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.178692
• LogD (pH = 7.4): -2.514355
• Log P: -0.07967276
• 摩尔折射率: 101.0996 cm^3
• 极化性: 40.056328 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.46
• LOG S: -0.46
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7