N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-6-oxo-N-(pentan-3-yl)piperidine-3-carboxamide

• ChemBase编号: 649998
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(CC(C(=O)N(Cc2cc3c(OCO3)cc2)C(CC)CC)CCC1=O)C1CC1
• Canonical SMILES: CCC(N(C(=O)C1CCC(=O)N(C1)C1CC1)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C22H30N2O4/c1-3-17(4-2)24(12-15-5-9-19-20(11-15)28-14-27-19)22(26)16-6-10-21(25)23(13-16)18-7-8-18/h5,9,11,16-18H,3-4,6-8,10,12-14H2,1-2H3
• InChIKey: OFXRAXXUQYCPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-6-oxo-N-(pentan-3-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-6-oxo-N-(pentan-3-yl)piperidine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-N-(1-ethylpropyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.739394
• LogD (pH = 7.4): 2.7393959
• Log P: 2.7393959
• 摩尔折射率: 105.2632 cm^3
• 极化性: 41.384956 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.81
• LOG S: -4.42
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7