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

• ChemBase编号: 349865
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc(C(=O)OC)ccc2)CC1)Cc1ccccc1)C)Cn1nccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O4/c1-30(26(33)20-32-15-7-14-29-32)25(18-21-8-4-3-5-9-21)22-12-16-31(17-13-22)27(34)23-10-6-11-24(19-23)28(35)36-2/h3-11,14-15,19,22,25H,12-13,16-18,20H2,1-2H3
• InChIKey: NTCSNWNQLYDJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{1-[N-methyl-2-(1H-pyrazol-1-yl)acetamido]-2-phenylethyl}piperidine-1-carbonyl)benzoate
• IUPAC传统名: methyl 3-(4-{1-[N-methyl-2-(pyrazol-1-yl)acetamido]-2-phenylethyl}piperidine-1-carbonyl)benzoate
• 别名: methyl 3-[(4-{1-[methyl(1H-pyrazol-1-ylacetyl)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): 3.1642404
• LogD (pH = 7.4): 3.1643512
• Log P: 3.1643527
• 摩尔折射率: 148.9355 cm^3
• 极化性: 52.476677 Å^3
• 极化表面积: 84.74 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.0
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 8