N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(3-fluoro-4-methylphenyl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 450271
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: N1(c2ccc(C(=O)NCc3cc4c(OCO4)cc3)cc2)CCC(NCc2cc(c(cc2)C)F)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccc(c(c1)F)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30FN3O3/c1-19-2-3-20(14-25(19)29)16-30-23-10-12-32(13-11-23)24-7-5-22(6-8-24)28(33)31-17-21-4-9-26-27(15-21)35-18-34-26/h2-9,14-15,23,30H,10-13,16-18H2,1H3,(H,31,33)
• InChIKey: BUPPSIDDDQNASR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(3-fluoro-4-methylphenyl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-{[(3-fluoro-4-methylphenyl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-4-{4-[(3-fluoro-4-methylbenzyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.680733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.349323
• LogD (pH = 7.4): 2.4176426
• Log P: 4.527667
• 摩尔折射率: 134.8678 cm^3
• 极化性: 51.052593 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 4.78
• LOG S: -6.52
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7