(3R,4R)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 424237
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(c(nn(c1)CC=C)C)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: C=CCn1nc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C22H32N6O/c1-3-9-28-16-19(18(2)24-28)15-25-10-7-20(21(29)17-25)26-11-13-27(14-12-26)22-6-4-5-8-23-22/h3-6,8,16,20-21,29H,1,7,9-15,17H2,2H3/t20-,21-/m1/s1
• InChIKey: JAVQJRINSUIAMT-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9189204
• LogD (pH = 7.4): 0.58571064
• Log P: 1.656659
• 摩尔折射率: 128.5117 cm^3
• 极化性: 44.643753 Å^3
• 极化表面积: 60.66 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.18
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 6