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

• ChemBase编号: 534165
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(c(n(nc1)C)C)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C23H35N5O/c1-19-21(16-24-25(19)2)17-27-11-9-22(23(29)18-27)28-14-12-26(13-15-28)10-8-20-6-4-3-5-7-20/h3-7,16,22-23,29H,8-15,17-18H2,1-2H3/t22-,23-/m1/s1
• InChIKey: VRYRVASNBLVEHA-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.473904
• LogD (pH = 7.4): -0.036819898
• Log P: 1.7388293
• 摩尔折射率: 130.6197 cm^3
• 极化性: 46.025017 Å^3
• 极化表面积: 47.77 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: 1.05
• LOG S: -1.86
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6