methyl 2-(4-{1-[N-methyl-1-(2-methylfuran-3-yl)formamido]-2-phenylethyl}piperidine-1-carbonyl)benzoate

• ChemBase编号: 828197
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(C(=O)OC)cccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C29H32N2O5/c1-20-23(15-18-36-20)27(32)30(2)26(19-21-9-5-4-6-10-21)22-13-16-31(17-14-22)28(33)24-11-7-8-12-25(24)29(34)35-3/h4-12,15,18,22,26H,13-14,16-17,19H2,1-3H3
• InChIKey: GQHUIGFMVIDLLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.255899
• LogD (pH = 7.4): 4.255899
• Log P: 4.255899
• 摩尔折射率: 138.8668 cm^3
• 极化性: 52.249443 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.68
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 7