3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 474740
• 分子式: C21H27ClN2O2S
• 平均质量: 406.96928
• 单一同位素质量: 406.14817679
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C21H27ClN2O2S/c22-21-17-3-1-2-4-18(17)27-19(21)15-23-9-7-16(8-10-23)5-6-20(25)24-11-13-26-14-12-24/h1-4,16H,5-15H2
• InChIKey: XIYKWSDMVDRHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(3-chloro-1-benzothien-2-yl)methyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64392275
• LogD (pH = 7.4): 2.354973
• Log P: 3.6553414
• 摩尔折射率: 110.7778 cm^3
• 极化性: 44.29119 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5