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

• ChemBase编号: 866276
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H38N2O3/c1-31-24-8-9-26(32-23-11-14-29(15-12-23)22-4-2-3-5-22)25(18-24)27(30)28-13-10-21-17-19-6-7-20(21)16-19/h6-9,18-23H,2-5,10-17H2,1H3,(H,28,30)/t19-,20+,21-/m1/s1
• InChIKey: VWJPMSNTBYRQRH-QHAWAJNXSA-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-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzamide

理论计算性质

Provided by Chembridge

• Log P: 4.74
• LOG S: -6.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 129.0574 cm^3
• 极化性: 49.715607 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.7284975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5254589
• LogD (pH = 7.4): 1.8456933
• Log P: 3.8984478