4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazine-1-carbaldehyde

• ChemBase编号: 834136
• 分子式: C18H24ClN3O5S
• 平均质量: 429.91826
• 单一同位素质量: 429.11251956
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CCN(C=O)CC3)cc2)Cl)CC1)C
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H24ClN3O5S/c1-28(25,26)22-6-4-15(5-7-22)27-17-3-2-14(12-16(17)19)18(24)21-10-8-20(13-23)9-11-21/h2-3,12-13,15H,4-11H2,1H3
• InChIKey: XYTUOLAMNZIAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazine-1-carbaldehyde
• 别名: 4-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50833404
• LogD (pH = 7.4): -0.50833386
• Log P: -0.50833386
• 摩尔折射率: 105.3519 cm^3
• 极化性: 41.208786 Å^3
• 极化表面积: 87.23 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: 6
• 质子供体: 0
• Log P: 0.13
• LOG S: -1.58
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3