N-[(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 679830
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(NCC1CN(Cc2ccc(OC(C)C)cc2)CCC1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCCC(C1)CNS(=O)(=O)C)C
• InChI: InChI=1S/C17H28N2O3S/c1-14(2)22-17-8-6-15(7-9-17)12-19-10-4-5-16(13-19)11-18-23(3,20)21/h6-9,14,16,18H,4-5,10-13H2,1-3H3
• InChIKey: UFWFORJQZRMAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: N-({1-[(4-isopropoxyphenyl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: N-{[1-(4-isopropoxybenzyl)piperidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.30489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8277327
• LogD (pH = 7.4): 0.9247525
• Log P: 1.557575
• 摩尔折射率: 93.3771 cm^3
• 极化性: 37.36581 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.47
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6