3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 768357
• 分子式: C17H25ClN2O2S
• 平均质量: 356.9106
• 单一同位素质量: 356.13252673
• SMILES: s1c(ccc1CN1CC(CCC(=O)N2CCOCC2)CCC1)Cl
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H25ClN2O2S/c18-16-5-4-15(23-16)13-19-7-1-2-14(12-19)3-6-17(21)20-8-10-22-11-9-20/h4-5,14H,1-3,6-13H2
• InChIKey: BTICUUVTNWBQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(5-chloro-2-thienyl)methyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35652903
• LogD (pH = 7.4): 2.118259
• Log P: 2.803708
• 摩尔折射率: 93.6264 cm^3
• 极化性: 36.844494 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: 2.58
• LOG S: -2.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5