3-[(3R,4S)-4-(morpholin-4-yl)-1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 644785
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: s1c(ccc1CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)c1ccccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C23H32N2O2S/c26-14-4-7-20-17-24(11-10-22(20)25-12-15-27-16-13-25)18-21-8-9-23(28-21)19-5-2-1-3-6-19/h1-3,5-6,8-9,20,22,26H,4,7,10-18H2/t20-,22+/m1/s1
• InChIKey: HNSAMCRSRPXWMC-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[(5-phenyl-2-thienyl)methyl]piperidin-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): -1.1668835
• LogD (pH = 7.4): 0.8493279
• Log P: 3.2115433
• 摩尔折射率: 116.4836 cm^3
• 极化性: 46.800026 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: 2.83
• LOG S: -3.53
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7