N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase编号: 381011
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C)N1CCOCC1
• InChI: InChI=1S/C27H39N3O2/c1-27(2)22-6-3-20(25(27)19-22)9-12-28-23-10-13-29(14-11-23)24-7-4-21(5-8-24)26(31)30-15-17-32-18-16-30/h3-5,7-8,22-23,25,28H,6,9-19H2,1-2H3/t22-,25-/m0/s1
• InChIKey: PXJFRPYEJNBATI-DHLKQENFSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10205793
• LogD (pH = 7.4): 0.27514827
• Log P: 3.1326685
• 摩尔折射率: 131.58 cm^3
• 极化性: 50.196648 Å^3
• 极化表面积: 44.81 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: 4.09
• LOG S: -5.33
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6