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

• ChemBase编号: 324101
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cc(OCC(CN2CCCCCC2)O)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C23H37N3O3/c27-22(18-24-8-3-1-2-4-9-24)19-29-23-7-5-6-20(14-23)15-25-16-21(17-25)26-10-12-28-13-11-26/h5-7,14,21-22,27H,1-4,8-13,15-19H2
• InChIKey: SCYHQQWKUUNCAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9942453
• LogD (pH = 7.4): -0.0049112085
• Log P: 2.1286018
• 摩尔折射率: 116.5833 cm^3
• 极化性: 46.014027 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: 1.63
• LOG S: -2.53
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8