N-cyclopentyl-4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 646686
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCC3Oc4c(OC3)cccc4)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1COc2c(O1)cccc2)NC1CCCC1
• InChI: InChI=1S/C26H33N3O3/c30-26(28-21-5-1-2-6-21)19-9-11-22(12-10-19)29-15-13-20(14-16-29)27-17-23-18-31-24-7-3-4-8-25(24)32-23/h3-4,7-12,20-21,23,27H,1-2,5-6,13-18H2,(H,28,30)
• InChIKey: IUZAMOPHBFRFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-cyclopentyl-4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}benzamide
• 别名: N-cyclopentyl-4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.793376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38729274
• LogD (pH = 7.4): 1.6207297
• Log P: 3.5286865
• 摩尔折射率: 125.7479 cm^3
• 极化性: 48.527107 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 4.04
• LOG S: -6.1
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6