N-[4-(morpholin-4-ylmethyl)phenyl]-2-phenylpyrrolidine-1-carboxamide

• ChemBase编号: 483254
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1C(c2ccccc2)CCC1)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1)Nc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C22H27N3O2/c26-22(25-12-4-7-21(25)19-5-2-1-3-6-19)23-20-10-8-18(9-11-20)17-24-13-15-27-16-14-24/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,23,26)
• InChIKey: JOSPOILKKMPGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(morpholin-4-ylmethyl)phenyl]-2-phenylpyrrolidine-1-carboxamide
• IUPAC传统名: N-[4-(morpholin-4-ylmethyl)phenyl]-2-phenylpyrrolidine-1-carboxamide
• 别名: N-[4-(morpholin-4-ylmethyl)phenyl]-2-phenylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.351095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.883025
• LogD (pH = 7.4): 3.132478
• Log P: 3.2376966
• 摩尔折射率: 108.8321 cm^3
• 极化性: 41.428032 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4