1-(cyclopropylmethyl)-4-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazine

• ChemBase编号: 657811
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3CCN(CC4CC4)CC3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)S(=O)(=O)C)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C21H31N3O4S/c1-29(26,27)24-10-8-18(9-11-24)28-20-5-3-2-4-19(20)21(25)23-14-12-22(13-15-23)16-17-6-7-17/h2-5,17-18H,6-16H2,1H3
• InChIKey: DPCIUAMPEMJACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazine
• 别名: 1-(cyclopropylmethyl)-4-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4875264
• LogD (pH = 7.4): 0.14394358
• Log P: 0.4900031
• 摩尔折射率: 112.7084 cm^3
• 极化性: 44.299915 Å^3
• 极化表面积: 70.16 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.5
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5