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

• ChemBase编号: 396302
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)N1CCOCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H32N2O4/c1-30-23-5-2-4-20(16-23)17-25(19-28)10-3-11-27(18-25)24(29)21-6-8-22(9-7-21)26-12-14-31-15-13-26/h2,4-9,16,28H,3,10-15,17-19H2,1H3
• InChIKey: XDBLSOXOGNDRCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8940501
• LogD (pH = 7.4): 2.8940516
• Log P: 2.8940518
• 摩尔折射率: 122.3785 cm^3
• 极化性: 46.521126 Å^3
• 极化表面积: 62.24 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.23
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5