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

• ChemBase编号: 839687
• 分子式: C28H37N3O4
• 平均质量: 479.61108
• 单一同位素质量: 479.27840668
• SMILES: C(=O)(N1CCN(Cc2cc(OC3CCN(C(=O)CC4CCCC4)CC3)ccc2)CC1)c1occc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1)CC1CCCC1
• InChI: InChI=1S/C28H37N3O4/c32-27(20-22-5-1-2-6-22)30-12-10-24(11-13-30)35-25-8-3-7-23(19-25)21-29-14-16-31(17-15-29)28(33)26-9-4-18-34-26/h3-4,7-9,18-19,22,24H,1-2,5-6,10-17,20-21H2
• InChIKey: CKPMXCWRMJCKAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0564456
• LogD (pH = 7.4): 2.8284814
• Log P: 2.8566418
• 摩尔折射率: 135.3452 cm^3
• 极化性: 52.160595 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.24
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7