(3R,4R)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 523381
• 分子式: C25H39N5O
• 平均质量: 425.61006
• 单一同位素质量: 425.31546089
• SMILES: c1(c(n(nc1)CCC)C)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: CCCn1ncc(c1C)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H39N5O/c1-3-11-30-21(2)23(18-26-30)19-28-13-10-24(25(31)20-28)29-16-14-27(15-17-29)12-9-22-7-5-4-6-8-22/h4-8,18,24-25,31H,3,9-17,19-20H2,1-2H3/t24-,25-/m1/s1
• InChIKey: YALYYDLVJVCBBQ-JWQCQUIFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5428278
• LogD (pH = 7.4): 0.88583106
• Log P: 2.6181598
• 摩尔折射率: 139.8923 cm^3
• 极化性: 49.713615 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.54
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6