1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase编号: 677358
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H27N3O2/c1-14-20-15-7-5-6-8-16(15)22(14)11-9-17(23)21-12-10-19(4,24)18(2,3)13-21/h5-8,24H,9-13H2,1-4H3/t19-/m0/s1
• InChIKey: ITRBBIKPPBEFBW-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• 别名: (4S*)-3,3,4-trimethyl-1-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.503913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8505161
• LogD (pH = 7.4): 1.508313
• Log P: 1.5319618
• 摩尔折射率: 93.8273 cm^3
• 极化性: 37.76531 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.04
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3