1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 523214
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)CCc2ccc(cc2)C)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C23H37N3O2/c1-19-4-6-20(7-5-19)8-9-23(28)26-16-21(14-22(17-26)18-27)15-25-11-3-10-24(2)12-13-25/h4-7,21-22,27H,3,8-18H2,1-2H3/t21-,22+/m1/s1
• InChIKey: JNTLITILAZOAEM-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
• 别名: {(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(4-methylphenyl)propanoyl]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): -2.072076
• LogD (pH = 7.4): -0.5669118
• Log P: 1.6152875
• 摩尔折射率: 116.0107 cm^3
• 极化性: 44.987846 Å^3
• 极化表面积: 47.02 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: 1.89
• LOG S: -3.97
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6