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

• ChemBase编号: 696603
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(CN2CCC(Oc3cnccc3)CC2)(C)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC(CC1)Oc1cccnc1)C
• InChI: InChI=1S/C18H29N3O2/c1-18(2,21-10-12-22-13-11-21)15-20-8-5-16(6-9-20)23-17-4-3-7-19-14-17/h3-4,7,14,16H,5-6,8-13,15H2,1-2H3
• InChIKey: QTUDJHPKTCVCOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2717106
• LogD (pH = 7.4): -0.71089613
• Log P: 1.122004
• 摩尔折射率: 91.966 cm^3
• 极化性: 36.33549 Å^3
• 极化表面积: 37.83 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: 0
• Log P: 1.91
• LOG S: -2.15
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5