1-(morpholin-4-yl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 529675
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCC2CCN(Cc3ccncc3)CC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H27N3O2/c22-18(21-11-13-23-14-12-21)2-1-16-5-9-20(10-6-16)15-17-3-7-19-8-4-17/h3-4,7-8,16H,1-2,5-6,9-15H2
• InChIKey: CPGPSWOEAMBVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propan-1-one
• 别名: 4-{3-[1-(4-pyridinylmethyl)-4-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.287253
• LogD (pH = 7.4): -0.62354857
• Log P: 0.82516
• 摩尔折射率: 90.6919 cm^3
• 极化性: 35.33492 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -0.51
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5