(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-ol

• ChemBase编号: 617210
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cccc(c1)OCC=C
• InChI: InChI=1S/C19H27NO4/c1-5-11-24-16-8-6-7-15(12-16)17(21)20-10-9-19(22,14-23-4)18(2,3)13-20/h5-8,12,22H,1,9-11,13-14H2,2-4H3/t19-/m1/s1
• InChIKey: NGDBWGAXAILHGS-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-ol
• 别名: (4S)-1-[3-(allyloxy)benzoyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0113444
• LogD (pH = 7.4): 2.0113444
• Log P: 2.0113447
• 摩尔折射率: 93.9724 cm^3
• 极化性: 36.27969 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.66
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6