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

• ChemBase编号: 818124
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: N1(C(=O)CCc2occc2)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCc1ccco1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C27H33N3O2/c1-29(21-23-11-15-28-16-12-23)26(20-22-6-3-2-4-7-22)24-13-17-30(18-14-24)27(31)10-9-25-8-5-19-32-25/h2-8,11-12,15-16,19,24,26H,9-10,13-14,17-18,20-21H2,1H3
• InChIKey: WXTHXDAXYHSKRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2520012
• LogD (pH = 7.4): 1.4411191
• Log P: 3.6674204
• 摩尔折射率: 127.8897 cm^3
• 极化性: 49.51769 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 9