N-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 388690
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc(OC3CCCC3)ccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C18H28N2O3S/c1-24(21,22)19-16-9-11-20(12-10-16)14-15-5-4-8-18(13-15)23-17-6-2-3-7-17/h4-5,8,13,16-17,19H,2-3,6-7,9-12,14H2,1H3
• InChIKey: DPJAPBCKICSJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-{1-[3-(cyclopentyloxy)benzyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39756694
• LogD (pH = 7.4): 1.2570523
• Log P: 1.6367364
• 摩尔折射率: 95.9037 cm^3
• 极化性: 38.479942 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5