(4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 749766
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C18H31N3O/c1-17(2)13-21(9-8-18(17,3)22)12-15-11-19-16(20-15)10-14-6-4-5-7-14/h11,14,22H,4-10,12-13H2,1-3H3,(H,19,20)/t18-/m0/s1
• InChIKey: QDMKULSTLGGSEO-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.235304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39214203
• LogD (pH = 7.4): 1.9810637
• Log P: 2.4285557
• 摩尔折射率: 89.7721 cm^3
• 极化性: 35.375275 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.06
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4