3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide

• ChemBase编号: 321587
• 分子式: C23H29ClN2O2
• 平均质量: 400.94156
• 单一同位素质量: 400.19175586
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C23H29ClN2O2/c24-20-3-1-2-18(13-20)15-25-22(27)7-5-16-8-10-26(11-9-16)23(28)21-14-17-4-6-19(21)12-17/h1-4,6,13,16-17,19,21H,5,7-12,14-15H2,(H,25,27)/t17-,19+,21+/m1/s1
• InChIKey: DFUAYDGTMRKFLS-LMNJBCLMSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-[(3-chlorophenyl)methyl]propanamide
• 别名: 3-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-N-(3-chlorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.813235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2859178
• LogD (pH = 7.4): 3.28592
• Log P: 3.2859201
• 摩尔折射率: 112.9664 cm^3
• 极化性: 43.484806 Å^3
• 极化表面积: 49.41 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: 2.77
• LOG S: -5.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6