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

• ChemBase编号: 461647
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C19H33N3O2/c1-18(2)13-22(9-8-19(18,23)14-24-3)12-16-11-20-17(21-16)10-15-6-4-5-7-15/h11,15,23H,4-10,12-14H2,1-3H3,(H,20,21)/t19-/m1/s1
• InChIKey: ZZNAORUIZNGFME-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.079172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1605154
• LogD (pH = 7.4): 1.6845195
• Log P: 2.0247722
• 摩尔折射率: 96.067 cm^3
• 极化性: 37.90642 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 1.37
• LOG S: -1.81
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6