3-[(4-{[1-(morpholin-4-yl)propan-2-yl]amino}piperidin-1-yl)methyl]phenol

• ChemBase编号: 692030
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(Cc2cc(O)ccc2)CCC(NC(CN2CCOCC2)C)CC1
• Canonical SMILES: CC(NC1CCN(CC1)Cc1cccc(c1)O)CN1CCOCC1
• InChI: InChI=1S/C19H31N3O2/c1-16(14-22-9-11-24-12-10-22)20-18-5-7-21(8-6-18)15-17-3-2-4-19(23)13-17/h2-4,13,16,18,20,23H,5-12,14-15H2,1H3
• InChIKey: DMQKDCUPNCXGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{[1-(morpholin-4-yl)propan-2-yl]amino}piperidin-1-yl)methyl]phenol
• IUPAC传统名: 3-[(4-{[1-(morpholin-4-yl)propan-2-yl]amino}piperidin-1-yl)methyl]phenol
• 别名: 3-({4-[(1-methyl-2-morpholin-4-ylethyl)amino]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.300571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9944944
• LogD (pH = 7.4): -1.0041273
• Log P: 0.6055988
• 摩尔折射率: 98.2504 cm^3
• 极化性: 38.69066 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -0.87
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 6