2-cyclopentyl-N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}acetamide

• ChemBase编号: 743220
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(Cc2ccc(cc2)OCCCNC(=O)CC2CCCC2)CCOCC1
• Canonical SMILES: O=C(CC1CCCC1)NCCCOc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c24-21(16-18-4-1-2-5-18)22-10-3-13-26-20-8-6-19(7-9-20)17-23-11-14-25-15-12-23/h6-9,18H,1-5,10-17H2,(H,22,24)
• InChIKey: GMTKIKROWWKZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}acetamide
• IUPAC传统名: 2-cyclopentyl-N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}acetamide
• 别名: 2-cyclopentyl-N-{3-[4-(4-morpholinylmethyl)phenoxy]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.822039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.242307
• LogD (pH = 7.4): 2.3968499
• Log P: 2.4778285
• 摩尔折射率: 103.5737 cm^3
• 极化性: 40.592957 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9