3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 693685
• 分子式: C20H30ClN3O4S
• 平均质量: 443.9879
• 单一同位素质量: 443.16455514
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCC3N(CCC3)CC)cc2)Cl)CC1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H30ClN3O4S/c1-3-23-10-4-5-16(23)14-22-20(25)15-6-7-19(18(21)13-15)28-17-8-11-24(12-9-17)29(2,26)27/h6-7,13,16-17H,3-5,8-12,14H2,1-2H3,(H,22,25)
• InChIKey: JNFHBHBLYAFVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-[(1-ethyl-2-pyrrolidinyl)methyl]-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.670028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8661634
• LogD (pH = 7.4): -0.13374224
• Log P: 1.0836918
• 摩尔折射率: 114.6033 cm^3
• 极化性: 45.10985 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.21
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5