N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide

• ChemBase编号: 378778
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: S(=O)(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)C
• Canonical SMILES: CS(=O)(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C19H31N3O2S/c1-25(23,24)22(15-17-7-5-11-20-13-17)16-18-8-6-12-21(14-18)19-9-3-2-4-10-19/h5,7,11,13,18-19H,2-4,6,8-10,12,14-16H2,1H3
• InChIKey: WDFUPPOJUYEEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
• 别名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6398247
• LogD (pH = 7.4): -0.14226946
• Log P: 1.7471374
• 摩尔折射率: 101.5005 cm^3
• 极化性: 40.585262 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 3.0
• LOG S: -2.12
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5