1-(morpholin-4-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 712582
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H31N3O2S/c24-20(23-11-13-25-14-12-23)6-5-16-7-9-22(10-8-16)15-19-21-17-3-1-2-4-18(17)26-19/h16H,1-15H2
• InChIKey: OCXYFOJSYPASEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one
• 别名: 2-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.41
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.1535034
• LogD (pH = 7.4): 1.5993631
• Log P: 2.2334013
• 摩尔折射率: 104.3807 cm^3
• 极化性: 40.500244 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4