3-(azepan-1-yl)-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one

• ChemBase编号: 623231
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: N1(C(=O)CCN2CCCCCC2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CC1)CCN1CCCCCC1
• InChI: InChI=1S/C18H32N2O2/c1-15-14-20(13-9-18(15,22)16-6-7-16)17(21)8-12-19-10-4-2-3-5-11-19/h15-16,22H,2-14H2,1H3/t15-,18+/m1/s1
• InChIKey: LWSYTRUMGLOYEW-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepan-1-yl)-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(azepan-1-yl)-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(1-azepanyl)propanoyl]-4-cyclopropyl-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0940263
• LogD (pH = 7.4): -1.0192647
• Log P: 1.342239
• 摩尔折射率: 89.103 cm^3
• 极化性: 35.0488 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4