5-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-cycloheptylpiperidin-2-one

• ChemBase编号: 414887
• 分子式: C22H31ClN4O2
• 平均质量: 418.96014
• 单一同位素质量: 418.21355393
• SMILES: N1(CC(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C22H31ClN4O2/c23-18-8-9-20(24-15-18)25-11-13-26(14-12-25)22(29)17-7-10-21(28)27(16-17)19-5-3-1-2-4-6-19/h8-9,15,17,19H,1-7,10-14,16H2
• InChIKey: ICRNRVOXBPKPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-cycloheptylpiperidin-2-one
• IUPAC传统名: 5-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-cycloheptylpiperidin-2-one
• 别名: 5-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-1-cycloheptyl-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0383935
• LogD (pH = 7.4): 3.070184
• Log P: 3.0706058
• 摩尔折射率: 114.5823 cm^3
• 极化性: 44.00249 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.44
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3