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

• ChemBase编号: 357404
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C23H33N3O4/c27-22(25-12-16-30-17-13-25)8-7-19-4-3-9-26(18-19)23(28)20-5-1-2-6-21(20)24-10-14-29-15-11-24/h1-2,5-6,19H,3-4,7-18H2
• InChIKey: SKOWCCAODSLBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-{1-[2-(morpholin-4-yl)benzoyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-{1-[2-(morpholin-4-yl)benzoyl]piperidin-3-yl}propan-1-one
• 别名: 4-(3-{1-[2-(4-morpholinyl)benzoyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3669246
• LogD (pH = 7.4): 1.3669252
• Log P: 1.3669252
• 摩尔折射率: 116.604 cm^3
• 极化性: 44.195255 Å^3
• 极化表面积: 62.32 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.01
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5