methyl 4-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 827383
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(CC(Nc2cc3c(OCO3)cc2)CCC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c1-25-21(24)16-6-4-15(5-7-16)12-23-10-2-3-18(13-23)22-17-8-9-19-20(11-17)27-14-26-19/h4-9,11,18,22H,2-3,10,12-14H2,1H3
• InChIKey: XARGEXYIAMSVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46978095
• LogD (pH = 7.4): 2.2323315
• Log P: 3.2814167
• 摩尔折射率: 103.8869 cm^3
• 极化性: 39.789997 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -3.65
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5