(3R,4R)-1-[3-(methoxymethyl)benzoyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 668933
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: N1(C(=O)c2cc(COC)ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: COCc1cccc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H29NO4/c1-15-13-21(9-8-20(15,23)18-6-10-25-11-7-18)19(22)17-5-3-4-16(12-17)14-24-2/h3-5,12,15,18,23H,6-11,13-14H2,1-2H3/t15-,20+/m1/s1
• InChIKey: ZVBUYZHEKRRQEN-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[3-(methoxymethyl)benzoyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[3-(methoxymethyl)benzoyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[3-(methoxymethyl)benzoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2899535
• LogD (pH = 7.4): 1.2899536
• Log P: 1.2899537
• 摩尔折射率: 97.8207 cm^3
• 极化性: 37.64806 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4