N-cyclohexyl-N-({1-[(2S)-2,3-dihydroxypropyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)acetamide

• ChemBase编号: 779995
• 分子式: C17H30N2O3
• 平均质量: 310.4317
• 单一同位素质量: 310.22564283
• SMILES: N(C(=O)C)(CC1=CCN(C[C@H](O)CO)CC1)C1CCCCC1
• Canonical SMILES: OC[C@H](CN1CCC(=CC1)CN(C1CCCCC1)C(=O)C)O
• InChI: InChI=1S/C17H30N2O3/c1-14(21)19(16-5-3-2-4-6-16)11-15-7-9-18(10-8-15)12-17(22)13-20/h7,16-17,20,22H,2-6,8-13H2,1H3/t17-/m0/s1
• InChIKey: NZSCUJUTBWKGKW-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-({1-[(2S)-2,3-dihydroxypropyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)acetamide
• IUPAC传统名: N-cyclohexyl-N-({1-[(2S)-2,3-dihydroxypropyl]-3,6-dihydro-2H-pyridin-4-yl}methyl)acetamide
• 别名: N-cyclohexyl-N-({1-[(2S)-2,3-dihydroxypropyl]-1,2,3,6-tetrahydropyridin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.997097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.306862
• LogD (pH = 7.4): -0.5376694
• Log P: 0.21158597
• 摩尔折射率: 88.4164 cm^3
• 极化性: 34.318882 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.69
• LOG S: -2.06
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6