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

• ChemBase编号: 756370
• 分子式: C25H41N3O
• 平均质量: 399.61254
• 单一同位素质量: 399.32496295
• SMILES: N1([C@H]2[C@@H](CN(CC2)CCCC2CCCC2)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CCCC2CCCC2)CC[C@H]1N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H41N3O/c29-25-21-27(14-6-11-22-9-4-5-10-22)16-13-24(25)28-19-17-26(18-20-28)15-12-23-7-2-1-3-8-23/h1-3,7-8,22,24-25,29H,4-6,9-21H2/t24-,25-/m1/s1
• InChIKey: MPJWYMGGGLTHMZ-JWQCQUIFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0813024
• LogD (pH = 7.4): 1.0825424
• Log P: 3.867833
• 摩尔折射率: 122.377 cm^3
• 极化性: 48.296535 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -2.74
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8