(3R,4R)-1-cycloheptyl-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 583281
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: N1(C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O)C1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)C1CCCCCC1
• InChI: InChI=1S/C24H39N3O/c28-24-20-27(22-10-6-1-2-7-11-22)15-13-23(24)26-18-16-25(17-19-26)14-12-21-8-4-3-5-9-21/h3-5,8-9,22-24,28H,1-2,6-7,10-20H2/t23-,24-/m1/s1
• InChIKey: JVZSZHNWJUNYND-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-cycloheptyl-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-cycloheptyl-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-cycloheptyl-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.224014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4702876
• LogD (pH = 7.4): 0.1501797
• Log P: 3.630774
• 摩尔折射率: 117.5692 cm^3
• 极化性: 46.450684 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 3.35
• LOG S: -2.3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5