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

• ChemBase编号: 593938
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(CN2CCC(CC2)c2ccncc2)(C)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C18H29N3O/c1-18(2,21-11-13-22-14-12-21)15-20-9-5-17(6-10-20)16-3-7-19-8-4-16/h3-4,7-8,17H,5-6,9-15H2,1-2H3
• InChIKey: PIRUZBVFSVHQSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8643451
• LogD (pH = 7.4): -0.51365775
• Log P: 1.740982
• 摩尔折射率: 90.7674 cm^3
• 极化性: 35.589046 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -0.28
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4