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

• ChemBase编号: 587625
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2c(OCCN3CCOCC3)cccc2)CC1)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C22H34N2O3/c1-18-16-24(9-8-22(18,25)20-6-7-20)17-19-4-2-3-5-21(19)27-15-12-23-10-13-26-14-11-23/h2-5,18,20,25H,6-17H2,1H3/t18-,22+/m1/s1
• InChIKey: FERHDMSIFFMZNO-GCJKJVERSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9782579
• LogD (pH = 7.4): 0.77777326
• Log P: 2.0588446
• 摩尔折射率: 108.1298 cm^3
• 极化性: 42.645283 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.27
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7