1-[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(furan-2-carbonyl)piperazine

• ChemBase编号: 669823
• 分子式: C29H39N3O5
• 平均质量: 509.63706
• 单一同位素质量: 509.28897136
• SMILES: C(=O)(N1CCN(Cc2cc(OC3CCN(C(=O)C4CC(OCC4)(C)C)CC3)ccc2)CC1)c1occc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C29H39N3O5/c1-29(2)20-23(10-18-36-29)27(33)31-11-8-24(9-12-31)37-25-6-3-5-22(19-25)21-30-13-15-32(16-14-30)28(34)26-7-4-17-35-26/h3-7,17,19,23-24H,8-16,18,20-21H2,1-2H3
• InChIKey: PXXDPUQHBUOVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(furan-2-carbonyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(furan-2-carbonyl)piperazine
• 别名: 1-[3-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}oxy)benzyl]-4-(2-furoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3170666
• LogD (pH = 7.4): 2.089104
• Log P: 2.1172643
• 摩尔折射率: 141.9766 cm^3
• 极化性: 54.70492 Å^3
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.9
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 6