1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(1-ethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 339976
• 分子式: C19H29ClN4O
• 平均质量: 364.91276
• 单一同位素质量: 364.20298925
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C19H29ClN4O/c1-2-22-7-5-16(6-8-22)13-19(25)24-11-9-23(10-12-24)15-17-3-4-18(20)21-14-17/h3-4,14,16H,2,5-13,15H2,1H3
• InChIKey: YAIAOBJNIGODPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(1-ethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-(1-ethylpiperidin-4-yl)ethanone
• 别名: 1-[(6-chloro-3-pyridinyl)methyl]-4-[(1-ethyl-4-piperidinyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9354084
• LogD (pH = 7.4): -0.033311725
• Log P: 1.6272411
• 摩尔折射率: 103.6812 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.34
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5