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

• ChemBase编号: 855482
• 分子式: C23H36N2O2S
• 平均质量: 404.60914
• 单一同位素质量: 404.2497494
• SMILES: s1c(ccc1CN1CC(CCC(=O)N2CCOCC2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C23H36N2O2S/c26-23(25-13-15-27-16-14-25)11-8-19-5-4-12-24(17-19)18-21-9-10-22(28-21)20-6-2-1-3-7-20/h9-10,19-20H,1-8,11-18H2
• InChIKey: ZDBDLSGJUHTJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(5-cyclohexyl-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): 1.0625566
• LogD (pH = 7.4): 2.6388557
• Log P: 4.281096
• 摩尔折射率: 115.7144 cm^3
• 极化性: 45.126877 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6