1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 496532
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C17H30N4O2/c1-4-16-18-6-8-20(16)7-5-17(23)21-11-14(10-19(2)3)9-15(12-21)13-22/h6,8,14-15,22H,4-5,7,9-13H2,1-3H3/t14-,15+/m1/s1
• InChIKey: VUCPBMZPMOWCOK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: {(3S*,5R*)-5-[(dimethylamino)methyl]-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.621795
• LogD (pH = 7.4): -2.5365593
• Log P: -0.24372746
• 摩尔折射率: 91.8485 cm^3
• 极化性: 35.476025 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.49
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7