2-[(4-{4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 689097
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C27H33N3O2/c1-3-7-24-10-6-8-21(2)30(24)27(31)22-11-13-25(14-12-22)32-26-15-18-29(19-16-26)20-23-9-4-5-17-28-23/h3-6,8-9,11-14,17,21,24,26H,1,7,10,15-16,18-20H2,2H3/t21-,24-/m1/s1
• InChIKey: NVDRGPPPXFAGKT-ZJSXRUAMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 2-[(4-{4-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• 别名: 2-{[4-(4-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenoxy)-1-piperidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2078617
• LogD (pH = 7.4): 3.6724029
• Log P: 3.8692508
• 摩尔折射率: 129.8889 cm^3
• 极化性: 49.75399 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7