3-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 579642
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C26H35N3O2/c30-25(28-16-14-27(15-17-28)23-4-2-1-3-5-23)9-7-20-10-12-29(13-11-20)26(31)24-19-21-6-8-22(24)18-21/h1-6,8,20-22,24H,7,9-19H2/t21-,22+,24-/m1/s1
• InChIKey: XJWBHVQBSIOPNU-AOHZBQACSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.915669
• LogD (pH = 7.4): 2.919272
• Log P: 2.9193182
• 摩尔折射率: 124.9943 cm^3
• 极化性: 47.561604 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.24
• LOG S: -4.78
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5