1-(2-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 825731
• 分子式: C22H35N3O2S
• 平均质量: 405.5972
• 单一同位素质量: 405.24499838
• SMILES: N1(Cc2c(OCC(CN3CCSCC3)O)cccc2)CCN(CC2CC2)CC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C22H35N3O2S/c26-21(17-25-11-13-28-14-12-25)18-27-22-4-2-1-3-20(22)16-24-9-7-23(8-10-24)15-19-5-6-19/h1-4,19,21,26H,5-18H2
• InChIKey: OMYKIIJJBRDWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[4-(cyclopropylmethyl)-1-piperazinyl]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2031472
• LogD (pH = 7.4): 0.22138245
• Log P: 2.1341364
• 摩尔折射率: 118.3977 cm^3
• 极化性: 46.547325 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -1.25
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9