1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 733262
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)CCCN2CCCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCCN1CCCC1
• InChI: InChI=1S/C19H34N2O3/c1-16-15-21(18(22)5-4-11-20-9-2-3-10-20)12-8-19(16,23)17-6-13-24-14-7-17/h16-17,23H,2-15H2,1H3/t16-,19+/m1/s1
• InChIKey: FRMXKDCVPKJBCL-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-(pyrrolidin-1-yl)butan-1-one
• 别名: (3R*,4R*)-3-methyl-1-[4-(1-pyrrolidinyl)butanoyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0035079
• LogD (pH = 7.4): -1.7225384
• Log P: 0.38297242
• 摩尔折射率: 96.0075 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.7
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5