methyl 2-({1-[4-(cyclopentylcarbamoyl)phenyl]piperidin-4-yl}amino)acetate

• ChemBase编号: 376264
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCC(=O)OC)CC2)cc1
• Canonical SMILES: COC(=O)CNC1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-26-19(24)14-21-16-10-12-23(13-11-16)18-8-6-15(7-9-18)20(25)22-17-4-2-3-5-17/h6-9,16-17,21H,2-5,10-14H2,1H3,(H,22,25)
• InChIKey: RJQDYTNCMXFCNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({1-[4-(cyclopentylcarbamoyl)phenyl]piperidin-4-yl}amino)acetate
• IUPAC传统名: methyl 2-({1-[4-(cyclopentylcarbamoyl)phenyl]piperidin-4-yl}amino)acetate
• 别名: methyl N-(1-{4-[(cyclopentylamino)carbonyl]phenyl}-4-piperidinyl)glycinate

理论计算性质

JChem

• Acid pKa: 15.793375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70746654
• LogD (pH = 7.4): 1.722501
• Log P: 1.7779435
• 摩尔折射率: 101.885 cm^3
• 极化性: 39.077988 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -4.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6