4-({1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 840972
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)c1ccc(N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C22H33N3O2/c26-22(20-4-6-21(7-5-20)24-10-2-1-3-11-24)25-12-8-19(9-13-25)18-23-14-16-27-17-15-23/h4-7,19H,1-3,8-18H2
• InChIKey: AUFXADZUYBYDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-({1-[4-(1-piperidinyl)benzoyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14378607
• LogD (pH = 7.4): 1.9028126
• Log P: 2.4985547
• 摩尔折射率: 110.844 cm^3
• 极化性: 41.953358 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.38
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4