3-[(3R,4S)-4-(morpholin-4-yl)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 524319
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: N1(C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C25H34N2O2/c28-16-6-10-23-20-26(13-12-25(23)27-14-17-29-18-15-27)19-22-9-4-5-11-24(22)21-7-2-1-3-8-21/h1-5,7-9,11,23,25,28H,6,10,12-20H2/t23-,25+/m1/s1
• InChIKey: FFWYVCGMKDJQCL-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(biphenyl-2-ylmethyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1627563
• LogD (pH = 7.4): 0.640853
• Log P: 3.301956
• 摩尔折射率: 119.8096 cm^3
• 极化性: 48.1988 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.63
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7