4-(piperidin-1-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]butan-1-one

• ChemBase编号: 511170
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCCN2CCCCC2)CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)CCCN1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c23-19(7-5-13-21-11-2-1-3-12-21)22-14-8-17(9-15-22)24-18-6-4-10-20-16-18/h4,6,10,16-17H,1-3,5,7-9,11-15H2
• InChIKey: QXUQNWADMGPLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(piperidin-1-yl)-1-[4-(pyridin-3-yloxy)piperidin-1-yl]butan-1-one
• 别名: 3-({1-[4-(1-piperidinyl)butanoyl]-4-piperidinyl}oxy)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.302049
• LogD (pH = 7.4): -0.86409485
• Log P: 1.1191411
• 摩尔折射率: 95.112 cm^3
• 极化性: 37.165707 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.74
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6