N-cyclopentyl-N'-[2-(morpholin-4-yl)ethyl]butanediamide

• ChemBase编号: 390363
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: C(=O)(NC1CCCC1)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCN1CCOCC1
• InChI: InChI=1S/C15H27N3O3/c19-14(16-7-8-18-9-11-21-12-10-18)5-6-15(20)17-13-3-1-2-4-13/h13H,1-12H2,(H,16,19)(H,17,20)
• InChIKey: IMKHLOVOBLITOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[2-(morpholin-4-yl)ethyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[2-(morpholin-4-yl)ethyl]succinamide
• 别名: N-cyclopentyl-N'-(2-morpholin-4-ylethyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.487359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2052592
• LogD (pH = 7.4): -0.43795103
• Log P: -0.41017014
• 摩尔折射率: 80.4816 cm^3
• 极化性: 31.562395 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: 0.63
• LOG S: -1.91
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7