N-cyclooctyl-2-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}acetamide

• ChemBase编号: 698470
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1([C@@H]2[C@@H](NCC(=O)NC3CCCCCCC3)COC2)CCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CN[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C19H35N3O2/c23-19(21-16-9-5-2-1-3-6-10-16)13-20-17-14-24-15-18(17)22-11-7-4-8-12-22/h16-18,20H,1-15H2,(H,21,23)/t17-,18-/m0/s1
• InChIKey: IHGKGGKHFWZVLW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}acetamide
• IUPAC传统名: N-cyclooctyl-2-{[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]amino}acetamide
• 别名: N-cyclooctyl-2-{[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 15.817681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40158254
• LogD (pH = 7.4): 1.3684596
• Log P: 2.1602905
• 摩尔折射率: 96.2891 cm^3
• 极化性: 38.490273 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.55
• LOG S: -4.69
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5