(3R,4R)-4-(hydroxymethyl)-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-3-ol

• ChemBase编号: 365275
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: N1(C/C(=C\CC(C)C)/c2ccccc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C/C(=C\CC(C)C)/c1ccccc1
• InChI: InChI=1S/C19H29NO2/c1-15(2)8-9-17(16-6-4-3-5-7-16)12-20-11-10-18(14-21)19(22)13-20/h3-7,9,15,18-19,21-22H,8,10-14H2,1-2H3/b17-9+/t18-,19+/m1/s1
• InChIKey: BFLRPAIGWDTMDK-DVRKUDKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(2Z)-5-methyl-2-phenyl-2-hexen-1-yl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11802959
• LogD (pH = 7.4): 1.8921254
• Log P: 2.7454228
• 摩尔折射率: 92.7569 cm^3
• 极化性: 36.158195 Å^3
• 极化表面积: 43.7 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: 2
• Log P: 3.15
• LOG S: -3.1
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6