1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 791842
• 分子式: C19H29ClN4O
• 平均质量: 364.91276
• 单一同位素质量: 364.20298925
• SMILES: N1(C(=O)CCCN2CCCCC2)CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(nc1)Cl)CCCN1CCCCC1
• InChI: InChI=1S/C19H29ClN4O/c20-18-7-6-17(15-21-18)16-23-11-13-24(14-12-23)19(25)5-4-10-22-8-2-1-3-9-22/h6-7,15H,1-5,8-14,16H2
• InChIKey: PJAMCZRACSJLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-4-(piperidin-1-yl)butan-1-one
• 别名: 1-[(6-chloro-3-pyridinyl)methyl]-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): -1.8284465
• LogD (pH = 7.4): -0.12594455
• Log P: 1.8627445
• 摩尔折射率: 103.6566 cm^3
• 极化性: 39.94031 Å^3
• 极化表面积: 39.68 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: 1.97
• LOG S: -3.54
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6