1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}azetidin-3-ol

• ChemBase编号: 625894
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(c2ncc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c23-16-12-22(13-16)17-2-1-14(11-19-17)18(24)21-5-3-15(4-6-21)20-7-9-25-10-8-20/h1-2,11,15-16,23H,3-10,12-13H2
• InChIKey: MXVLPENLCIUCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}azetidin-3-ol
• IUPAC传统名: 1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}azetidin-3-ol
• 别名: 1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.76051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2030516
• LogD (pH = 7.4): -0.5400014
• Log P: -0.237487
• 摩尔折射率: 96.0341 cm^3
• 极化性: 36.18543 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.72
• LOG S: -1.57
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 3