4-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-2-methylpyrimidine

• ChemBase编号: 670925
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: n1c(C2CCN(Cc3c(OC4CCCC4)cccc3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C22H29N3O/c1-17-23-13-10-21(24-17)18-11-14-25(15-12-18)16-19-6-2-5-9-22(19)26-20-7-3-4-8-20/h2,5-6,9-10,13,18,20H,3-4,7-8,11-12,14-16H2,1H3
• InChIKey: NKXCPPVWIDVBNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-2-methylpyrimidine
• IUPAC传统名: 4-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-2-methylpyrimidine
• 别名: 4-{1-[2-(cyclopentyloxy)benzyl]piperidin-4-yl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2978919
• LogD (pH = 7.4): 3.0901065
• Log P: 3.985655
• 摩尔折射率: 105.1535 cm^3
• 极化性: 40.83267 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.98
• LOG S: -3.3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5