N-{[3-(cyclopentyloxy)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 705005
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(c2ncccn2)CC(NCc2cc(OC3CCCC3)ccc2)CCC1
• Canonical SMILES: C1CCC(C1)Oc1cccc(c1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C21H28N4O/c1-2-9-19(8-1)26-20-10-3-6-17(14-20)15-24-18-7-4-13-25(16-18)21-22-11-5-12-23-21/h3,5-6,10-12,14,18-19,24H,1-2,4,7-9,13,15-16H2
• InChIKey: KCKNPSXFUBRSKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-{[3-(cyclopentyloxy)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[3-(cyclopentyloxy)benzyl]-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74168223
• LogD (pH = 7.4): 2.0483491
• Log P: 3.8592303
• 摩尔折射率: 104.5215 cm^3
• 极化性: 40.276966 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.94
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6