1-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 726679
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(CC(N2CCOCC2)C1)Cc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C22H35N3O3/c26-21(17-23-8-2-1-3-9-23)18-28-22-6-4-19(5-7-22)14-24-15-20(16-24)25-10-12-27-13-11-25/h4-7,20-21,26H,1-3,8-18H2
• InChIKey: AOJJCDCKNHEBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenoxy}-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079128
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2436879
• LogD (pH = 7.4): -0.015922679
• Log P: 1.6840333
• 摩尔折射率: 111.9823 cm^3
• 极化性: 44.171406 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.95
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8