N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 507203
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: C1=C[C@@H]2C[C@H]1[C@@H](C2)CCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H30N2O/c1-2-20-9-6-14(7-10-20)13-18(21)19-8-5-17-12-15-3-4-16(17)11-15/h3-4,14-17H,2,5-13H2,1H3,(H,19,21)/t15-,16+,17-/m1/s1
• InChIKey: QNMVRGKJXCOMBN-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.28163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2142644
• LogD (pH = 7.4): 0.35599086
• Log P: 2.0101433
• 摩尔折射率: 88.6462 cm^3
• 极化性: 34.197254 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6