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

• ChemBase编号: 634172
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(=O)(Nc1ccc(N2CCC(NCC3Oc4c(OC3)cccc4)CC2)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N1CCC(CC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C26H33N3O3/c30-26(19-5-1-2-6-19)28-21-9-11-22(12-10-21)29-15-13-20(14-16-29)27-17-23-18-31-24-7-3-4-8-25(24)32-23/h3-4,7-12,19-20,23,27H,1-2,5-6,13-18H2,(H,28,30)
• InChIKey: KOPGJKKUALUWEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.575063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85928094
• LogD (pH = 7.4): 2.09828
• Log P: 4.0063124
• 摩尔折射率: 126.8238 cm^3
• 极化性: 48.734222 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: 4.15
• LOG S: -6.0
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6