(3R,4R)-3-methyl-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 354380
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: C1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C22H31NO3/c1-16-3-5-18(6-4-16)21(9-10-21)20(24)23-12-11-22(25,17(2)15-23)19-7-13-26-14-8-19/h3-6,17,19,25H,7-15H2,1-2H3/t17-,22+/m1/s1
• InChIKey: LGJPTNZACKNCHM-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5430381
• LogD (pH = 7.4): 2.5430384
• Log P: 2.5430384
• 摩尔折射率: 102.6195 cm^3
• 极化性: 40.045868 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.02
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3