2-cyclopentyl-1-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 469701
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: N1(C(=O)CC2CCCC2)CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1)CC1CCCC1
• InChI: InChI=1S/C28H38N4O2/c33-28(21-23-6-1-2-7-23)32-14-11-25(12-15-32)34-26-9-5-8-24(20-26)22-30-16-18-31(19-17-30)27-10-3-4-13-29-27/h3-5,8-10,13,20,23,25H,1-2,6-7,11-12,14-19,21-22H2
• InChIKey: AFEYHRFNSYSNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[4-(3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 1-(3-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzyl)-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9079076
• LogD (pH = 7.4): 3.6700366
• Log P: 3.9832318
• 摩尔折射率: 136.6677 cm^3
• 极化性: 52.696934 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 3.43
• LOG S: -5.38
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7