ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 439783
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1(C(=O)CCn2nccc2)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCn1cccn1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H29N3O4/c1-3-29-21(27)22(17-18-5-7-19(28-2)8-6-18)10-15-24(16-11-22)20(26)9-14-25-13-4-12-23-25/h4-8,12-13H,3,9-11,14-17H2,1-2H3
• InChIKey: XDAPSDLGENMSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(pyrazol-1-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.308905
• LogD (pH = 7.4): 2.3090382
• Log P: 2.3090398
• 摩尔折射率: 120.9208 cm^3
• 极化性: 42.6046 Å^3
• 极化表面积: 73.66 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: 2.15
• LOG S: -2.71
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6