2-cyclopentyl-1-{3-[4-(thiomorpholin-4-ylmethyl)phenoxymethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 555241
• 分子式: C24H36N2O2S
• 平均质量: 416.61984
• 单一同位素质量: 416.2497494
• SMILES: N1(C(=O)CC2CCCC2)CC(COc2ccc(CN3CCSCC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCSCC1)CC1CCCC1
• InChI: InChI=1S/C24H36N2O2S/c27-24(16-20-4-1-2-5-20)26-11-3-6-22(18-26)19-28-23-9-7-21(8-10-23)17-25-12-14-29-15-13-25/h7-10,20,22H,1-6,11-19H2
• InChIKey: DFOACCXIBWFRGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{3-[4-(thiomorpholin-4-ylmethyl)phenoxymethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{3-[4-(thiomorpholin-4-ylmethyl)phenoxymethyl]piperidin-1-yl}ethanone
• 别名: 4-(4-{[1-(cyclopentylacetyl)-3-piperidinyl]methoxy}benzyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3677398
• LogD (pH = 7.4): 3.1166058
• Log P: 3.731523
• 摩尔折射率: 122.0418 cm^3
• 极化性: 47.765285 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7