4-cyclopentyl-3-oxo-N-[4-(oxolan-2-ylmethoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 717915
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C21H29N3O4/c25-20-14-23(11-12-24(20)17-4-1-2-5-17)21(26)22-16-7-9-18(10-8-16)28-15-19-6-3-13-27-19/h7-10,17,19H,1-6,11-15H2,(H,22,26)
• InChIKey: VJWDZLKXRVGYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-3-oxo-N-[4-(oxolan-2-ylmethoxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-3-oxo-N-[4-(oxolan-2-ylmethoxy)phenyl]piperazine-1-carboxamide
• 别名: 4-cyclopentyl-3-oxo-N-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.949588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8872503
• LogD (pH = 7.4): 1.8872502
• Log P: 1.8872503
• 摩尔折射率: 106.2534 cm^3
• 极化性: 40.70323 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.9
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5