2-{1-cyclopentyl-4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 562532
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: N1(C(CN(C2CCN(CC2)CCc2ccccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H39N3O/c28-19-13-24-20-26(17-18-27(24)23-8-4-5-9-23)22-11-15-25(16-12-22)14-10-21-6-2-1-3-7-21/h1-3,6-7,22-24,28H,4-5,8-20H2
• InChIKey: XCGYOAYIYBPZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[1-(2-phenylethyl)-4-piperidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7548375
• LogD (pH = 7.4): -0.9212488
• Log P: 2.861556
• 摩尔折射率: 118.098 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.11
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7