1-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)piperidin-3-ol

• ChemBase编号: 456765
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C2CCN(Cc3cc(CN4CCOCC4)ccc3)CC2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H35N3O2/c26-22-5-2-8-25(18-22)21-6-9-23(10-7-21)16-19-3-1-4-20(15-19)17-24-11-13-27-14-12-24/h1,3-4,15,21-22,26H,2,5-14,16-18H2
• InChIKey: LAWXROMCYSFISS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{[3-(morpholin-4-ylmethyl)phenyl]methyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-[3-(4-morpholinylmethyl)benzyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6285596
• LogD (pH = 7.4): -1.2771895
• Log P: 1.4398075
• 摩尔折射率: 111.1725 cm^3
• 极化性: 43.50114 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.65
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5