N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 536212
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CC2=CCCCC2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)CC1=CCCCC1
• InChI: InChI=1S/C21H30N2O3S/c24-21(14-18-8-3-1-4-9-18)23-13-7-12-20(16-23)15-22-27(25,26)17-19-10-5-2-6-11-19/h2,5-6,8,10-11,20,22H,1,3-4,7,9,12-17H2
• InChIKey: NCWIQSYPRUFMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-{[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.217467
• LogD (pH = 7.4): 2.217234
• Log P: 2.2174711
• 摩尔折射率: 108.7688 cm^3
• 极化性: 42.76824 Å^3
• 极化表面积: 66.48 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: 2.42
• LOG S: -4.87
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6