methyl 4-[(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 764333
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C(=O)(c1ccc(CN2CCC(CCC(=O)NCC3OCCC3)CC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C22H32N2O4/c1-27-22(26)19-7-4-18(5-8-19)16-24-12-10-17(11-13-24)6-9-21(25)23-15-20-3-2-14-28-20/h4-5,7-8,17,20H,2-3,6,9-16H2,1H3,(H,23,25)
• InChIKey: ONDHTRVEEFRDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-[(4-{3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]propyl}-1-piperidinyl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.76235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68098414
• LogD (pH = 7.4): 0.9610804
• Log P: 2.4597228
• 摩尔折射率: 109.1576 cm^3
• 极化性: 42.498764 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.73
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8