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

• ChemBase编号: 755367
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C22H29N3O2/c26-21(24-15-18-2-1-9-23-14-18)6-4-16-7-10-25(11-8-16)22(27)20-13-17-3-5-19(20)12-17/h1-3,5,9,14,16-17,19-20H,4,6-8,10-13,15H2,(H,24,26)/t17-,19+,20+/m1/s1
• InChIKey: MFVXJYLDBRCFPO-HOJAQTOUSA-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-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.25971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3916613
• LogD (pH = 7.4): 1.4631891
• Log P: 1.4642029
• 摩尔折射率: 106.0047 cm^3
• 极化性: 40.72135 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -4.03
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6