methyl 1-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate

• ChemBase编号: 685114
• 分子式: C16H26N2O4
• 平均质量: 310.38864
• 单一同位素质量: 310.18925732
• SMILES: C1(C(=O)N2C(CN3CCOCC3)CCCC2)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C16H26N2O4/c1-21-15(20)16(5-6-16)14(19)18-7-3-2-4-13(18)12-17-8-10-22-11-9-17/h13H,2-12H2,1H3
• InChIKey: AAPGZAFOMASLKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• 别名: methyl 1-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]carbonyl}cyclopropanecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44076002
• LogD (pH = 7.4): 0.71866864
• Log P: 0.8007383
• 摩尔折射率: 81.5516 cm^3
• 极化性: 32.249065 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5