(4S)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 704648
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1c(cc([nH]1)CN1CC([C@](CC1)(O)COC)(C)C)C1CC1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H27N3O2/c1-15(2)10-19(7-6-16(15,20)11-21-3)9-13-8-14(18-17-13)12-4-5-12/h8,12,20H,4-7,9-11H2,1-3H3,(H,17,18)/t16-/m1/s1
• InChIKey: LWQMKCMGWGAKAV-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.497083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7584827
• LogD (pH = 7.4): 0.8719851
• Log P: 1.216522
• 摩尔折射率: 83.573 cm^3
• 极化性: 32.375683 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.25
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5