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

• ChemBase编号: 340789
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(CC(C1)c1ncccc1)Cc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C22H29N3O3/c26-20(16-24-8-10-27-11-9-24)17-28-21-5-3-4-18(12-21)13-25-14-19(15-25)22-6-1-2-7-23-22/h1-7,12,19-20,26H,8-11,13-17H2
• InChIKey: RUQZFCCIFMDFKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8236693
• LogD (pH = 7.4): 0.9720794
• Log P: 1.5328579
• 摩尔折射率: 108.8408 cm^3
• 极化性: 42.78244 Å^3
• 极化表面积: 58.06 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: 0.99
• LOG S: -0.53
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8