N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(3-fluorophenyl)methyl]-1-methylpiperidine-2-carboxamide

• ChemBase编号: 660060
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)Cc1cc(F)ccc1)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N(Cc1cccc(c1)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25FN2O3/c1-24-10-3-2-7-19(24)22(26)25(13-16-5-4-6-18(23)11-16)14-17-8-9-20-21(12-17)28-15-27-20/h4-6,8-9,11-12,19H,2-3,7,10,13-15H2,1H3
• InChIKey: NZZAUKXIFNZVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(3-fluorophenyl)methyl]-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[(3-fluorophenyl)methyl]-1-methylpiperidine-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(3-fluorobenzyl)-1-methylpiperidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3958638
• LogD (pH = 7.4): 3.103714
• Log P: 3.5857663
• 摩尔折射率: 104.7841 cm^3
• 极化性: 40.622177 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.96
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5