{3-[(2-methylphenyl)methyl]-1-[3-(morpholin-4-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 514282
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)N1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C25H32N2O3/c1-20-6-2-3-7-22(20)17-25(19-28)10-5-11-27(18-25)24(29)21-8-4-9-23(16-21)26-12-14-30-15-13-26/h2-4,6-9,16,28H,5,10-15,17-19H2,1H3
• InChIKey: SFRLLSJBFXUHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-[3-(morpholin-4-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-[3-(morpholin-4-yl)benzoyl]piperidin-3-yl}methanol
• 别名: {3-(2-methylbenzyl)-1-[3-(4-morpholinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.565142
• LogD (pH = 7.4): 3.5651443
• Log P: 3.5651443
• 摩尔折射率: 120.9565 cm^3
• 极化性: 45.76782 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5