(4S)-4-(methoxymethyl)-1-[3-(3-methoxyphenyl)benzoyl]-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 581034
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: N1(C(=O)c2cc(c3cc(OC)ccc3)ccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C23H29NO4/c1-22(2)15-24(12-11-23(22,26)16-27-3)21(25)19-9-5-7-17(13-19)18-8-6-10-20(14-18)28-4/h5-10,13-14,26H,11-12,15-16H2,1-4H3/t23-/m1/s1
• InChIKey: JJSIROMMMQZWJY-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-1-[3-(3-methoxyphenyl)benzoyl]-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-1-[3-(3-methoxyphenyl)benzoyl]-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[(3'-methoxybiphenyl-3-yl)carbonyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

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): 2.92732
• LogD (pH = 7.4): 2.92732
• Log P: 2.9273202
• 摩尔折射率: 109.9459 cm^3
• 极化性: 43.78385 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.16
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5