4-{2-methyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-2-yl}morpholine

• ChemBase编号: 720090
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(CN2CC(OCc3cnccc3)CCC2)(C)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C19H31N3O2/c1-19(2,22-9-11-23-12-10-22)16-21-8-4-6-18(14-21)24-15-17-5-3-7-20-13-17/h3,5,7,13,18H,4,6,8-12,14-16H2,1-2H3
• InChIKey: AJGHRUZWPPZAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-2-yl}morpholine
• IUPAC传统名: 4-{2-methyl-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-2-yl}morpholine
• 别名: 4-{1,1-dimethyl-2-[3-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.808198
• LogD (pH = 7.4): -0.37832034
• Log P: 1.612855
• 摩尔折射率: 96.8491 cm^3
• 极化性: 38.187534 Å^3
• 极化表面积: 37.83 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: 0
• Log P: 1.45
• LOG S: -0.56
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6