N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)methanesulfonamide

• ChemBase编号: 378660
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: S(=O)(=O)(N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1)C
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(S(=O)(=O)C)CC1CCCO1
• InChI: InChI=1S/C20H32N2O3S/c1-17-6-3-4-7-19(17)15-21-11-9-18(10-12-21)14-22(26(2,23)24)16-20-8-5-13-25-20/h3-4,6-7,18,20H,5,8-16H2,1-2H3
• InChIKey: XSHJCMOAYPOVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)methanesulfonamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)methanesulfonamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.91554886
• LogD (pH = 7.4): 0.81000996
• Log P: 2.055993
• 摩尔折射率: 106.0379 cm^3
• 极化性: 42.10082 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.59
• LOG S: -3.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6