1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 713662
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(Cc2cnccc2)CCN(Cc2cc(OC3CCCC3)ccc2)CC1
• Canonical SMILES: C1CCC(C1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O/c1-2-8-21(7-1)26-22-9-3-5-19(15-22)17-24-11-13-25(14-12-24)18-20-6-4-10-23-16-20/h3-6,9-10,15-16,21H,1-2,7-8,11-14,17-18H2
• InChIKey: QBUIWCOICVQICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-(cyclopentyloxy)benzyl]-4-(pyridin-3-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1715655
• LogD (pH = 7.4): 2.9084282
• Log P: 3.4655933
• 摩尔折射率: 105.9829 cm^3
• 极化性: 41.57785 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 2.37
• LOG S: -1.48
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6