1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 790181
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H27ClN4O/c1-21-9-3-2-4-16(21)6-8-18(24)23-12-10-22(11-13-23)17-7-5-15(19)14-20-17/h5,7,14,16H,2-4,6,8-13H2,1H3
• InChIKey: RFIPCQIPAPZOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 1-(5-chloro-2-pyridinyl)-4-[3-(1-methyl-2-piperidinyl)propanoyl]piperazine

理论计算性质

Provided by Chembridge

• Log P: 2.35
• LOG S: -3.77
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 98.4649 cm^3
• 极化性: 37.662678 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9243607
• LogD (pH = 7.4): 0.47191343
• Log P: 2.463439