3-(furan-2-yl)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 395319
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: N1(C(=O)CCc2occc2)CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)CCc1ccco1
• InChI: InChI=1S/C28H35N3O3/c1-30(21-24-8-3-4-15-29-24)27(20-22-7-5-9-26(19-22)33-2)23-13-16-31(17-14-23)28(32)12-11-25-10-6-18-34-25/h3-10,15,18-19,23,27H,11-14,16-17,20-21H2,1-2H3
• InChIKey: ULNZHVMSLLBIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-{1-[3-(2-furyl)propanoyl]-4-piperidinyl}-2-(3-methoxyphenyl)-N-methyl-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.614031
• LogD (pH = 7.4): 2.3371954
• Log P: 3.591221
• 摩尔折射率: 133.8307 cm^3
• 极化性: 52.02633 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.55
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9