1-[(3,3-dimethyl-4-phenylpyrrolidin-1-yl)sulfonyl]-4-methoxypiperidine

• ChemBase编号: 473989
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S(=O)(=O)(N1CC(C(C1)(C)C)c1ccccc1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CC(C(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C18H28N2O3S/c1-18(2)14-20(13-17(18)15-7-5-4-6-8-15)24(21,22)19-11-9-16(23-3)10-12-19/h4-8,16-17H,9-14H2,1-3H3
• InChIKey: GUCQUNRRAKJIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,3-dimethyl-4-phenylpyrrolidin-1-yl)sulfonyl]-4-methoxypiperidine
• IUPAC传统名: 1-(3,3-dimethyl-4-phenylpyrrolidin-1-ylsulfonyl)-4-methoxypiperidine
• 别名: 1-[(3,3-dimethyl-4-phenyl-1-pyrrolidinyl)sulfonyl]-4-methoxypiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5121336
• LogD (pH = 7.4): 1.5121344
• Log P: 1.5121344
• 摩尔折射率: 95.8812 cm^3
• 极化性: 38.498543 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.13
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2