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

• ChemBase编号: 325241
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(C(=O)OC)cccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-30-16-15-24(29-30)27(34)31(2)25(19-20-9-5-4-6-10-20)21-13-17-32(18-14-21)26(33)22-11-7-8-12-23(22)28(35)36-3/h4-12,15-16,21,25H,13-14,17-19H2,1-3H3
• InChIKey: QLIBERXRTQZCMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7298012
• LogD (pH = 7.4): 3.7298026
• Log P: 3.7298026
• 摩尔折射率: 149.7351 cm^3
• 极化性: 52.19588 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -5.42
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7