(3R,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 508755
• 分子式: C18H23ClN2O2S
• 平均质量: 366.90542
• 单一同位素质量: 366.11687667
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C18H23ClN2O2S/c19-18-13-3-1-2-4-16(13)24-17(18)12-20-6-5-14(15(22)11-20)21-7-9-23-10-8-21/h1-4,14-15,22H,5-12H2/t14-,15-/m1/s1
• InChIKey: KASJITHESFTNBX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(3-chloro-1-benzothien-2-yl)methyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45094663
• LogD (pH = 7.4): 1.6989552
• Log P: 2.6451626
• 摩尔折射率: 98.1524 cm^3
• 极化性: 39.704178 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -1.71
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3