(3R,4R)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 830463
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3c(OC4CCCC4)cccc3)CC2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C26H36N4O2/c31-24-20-28(19-21-7-1-4-10-25(21)32-22-8-2-3-9-22)14-12-23(24)29-15-17-30(18-16-29)26-11-5-6-13-27-26/h1,4-7,10-11,13,22-24,31H,2-3,8-9,12,14-20H2/t23-,24-/m1/s1
• InChIKey: YYDBYCAMTACRCQ-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-(cyclopentyloxy)benzyl]-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): -0.008583718
• LogD (pH = 7.4): 2.4931235
• Log P: 3.5632095
• 摩尔折射率: 128.7305 cm^3
• 极化性: 49.953518 Å^3
• 极化表面积: 52.07 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: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.64
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6