1-(azepan-1-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 650770
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: [C@]1([C@@H](CN(CC(=O)N2CCCCCC2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: O=C(N1CCCCCC1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H34N2O3/c1-16-14-20(15-18(22)21-9-4-2-3-5-10-21)11-8-19(16,23)17-6-12-24-13-7-17/h16-17,23H,2-15H2,1H3/t16-,19+/m1/s1
• InChIKey: AYNQCABKUTXKKV-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[2-(1-azepanyl)-2-oxoethyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2730465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.562746
• LogD (pH = 7.4): 0.17530717
• Log P: 0.7464358
• 摩尔折射率: 95.7551 cm^3
• 极化性: 37.58764 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.06
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3