1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 368074
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S(=O)(=O)(N1CCC(Oc2c(C(=O)N3CC(CC3)N(C)C)cccc2)CC1)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1ccccc1OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H29N3O4S/c1-20(2)15-8-11-21(14-15)19(23)17-6-4-5-7-18(17)26-16-9-12-22(13-10-16)27(3,24)25/h4-7,15-16H,8-14H2,1-3H3
• InChIKey: QMHKYCMPURBMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{2-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: N,N-dimethyl-1-(2-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2670496
• LogD (pH = 7.4): -1.5967203
• Log P: -0.17084736
• 摩尔折射率: 105.302 cm^3
• 极化性: 41.349037 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.67
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3