(3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 384247
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: N1(C(=O)c2cc3c(OCCC3)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H29NO4/c1-15-14-22(9-8-21(15,24)18-6-11-25-12-7-18)20(23)17-4-5-19-16(13-17)3-2-10-26-19/h4-5,13,15,18,24H,2-3,6-12,14H2,1H3/t15-,21+/m1/s1
• InChIKey: PVJCWWXPKUQGRH-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-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): 1.7409626
• LogD (pH = 7.4): 1.7409627
• Log P: 1.7409629
• 摩尔折射率: 100.6274 cm^3
• 极化性: 38.676388 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2