methyl 4-({4-[2-(2-fluorophenyl)-1-[N-methyl-1-(2-methylfuran-3-yl)formamido]ethyl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 741509
• 分子式: C29H33FN2O4
• 平均质量: 492.5817232
• 单一同位素质量: 492.24243577
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3ccc(C(=O)OC)cc3)CC2)C)c(occ1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C29H33FN2O4/c1-20-25(14-17-36-20)28(33)31(2)27(18-24-6-4-5-7-26(24)30)22-12-15-32(16-13-22)19-21-8-10-23(11-9-21)29(34)35-3/h4-11,14,17,22,27H,12-13,15-16,18-19H2,1-3H3
• InChIKey: PMPUISNNALLLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[2-(2-fluorophenyl)-1-[N-methyl-1-(2-methylfuran-3-yl)formamido]ethyl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[2-(2-fluorophenyl)-1-[N-methyl-1-(2-methylfuran-3-yl)formamido]ethyl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-[(4-{2-(2-fluorophenyl)-1-[methyl(2-methyl-3-furoyl)amino]ethyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.234998
• LogD (pH = 7.4): 3.9979978
• Log P: 5.0420055
• 摩尔折射率: 138.7541 cm^3
• 极化性: 52.432125 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.95
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8