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

• ChemBase编号: 579558
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)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)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H28N4O2/c1-21(2)10-15-9-16(13-24)12-23(11-15)19(25)7-8-22-14-20-17-5-3-4-6-18(17)22/h3-6,14-16,24H,7-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: XRVRTCYQZIOJKZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: {(3S*,5R*)-1-[3-(1H-benzimidazol-1-yl)propanoyl]-5-[(dimethylamino)methyl]piperidin-3-yl}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): -3.350843
• LogD (pH = 7.4): -1.764803
• Log P: 0.33740017
• 摩尔折射率: 98.7366 cm^3
• 极化性: 39.371204 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.47
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6