(3R,4R)-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 442144
• 分子式: C26H44N4O2
• 平均质量: 444.65316
• 单一同位素质量: 444.34642667
• SMILES: N1([C@H]2[C@@H](CN(CC(CN3CCOCC3)(C)C)CC2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C26H44N4O2/c1-26(2,21-28-16-18-32-19-17-28)22-29-11-9-24(25(31)20-29)30-14-12-27(13-15-30)10-8-23-6-4-3-5-7-23/h3-7,24-25,31H,8-22H2,1-2H3/t24-,25-/m1/s1
• InChIKey: IPENFWJDWFSHAD-JWQCQUIFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[2,2-dimethyl-3-(4-morpholinyl)propyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223994
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4182544
• LogD (pH = 7.4): -0.69005334
• Log P: 2.2187138
• 摩尔折射率: 132.6723 cm^3
• 极化性: 52.332703 Å^3
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: 0.62
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 8