1-[4-(3-chloropyridin-2-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 786814
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: N1(c2ncccc2Cl)CCN(C(=O)CCCN2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1Cl)CCCN1CCCCC1
• InChI: InChI=1S/C18H27ClN4O/c19-16-6-4-8-20-18(16)23-14-12-22(13-15-23)17(24)7-5-11-21-9-2-1-3-10-21/h4,6,8H,1-3,5,7,9-15H2
• InChIKey: HZRPXPCXHIIAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-chloropyridin-2-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(3-chloropyridin-2-yl)piperazin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 1-(3-chloro-2-pyridinyl)-4-[4-(1-piperidinyl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0112538
• LogD (pH = 7.4): 0.42054144
• Log P: 2.403672
• 摩尔折射率: 98.7947 cm^3
• 极化性: 37.67878 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.19
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5