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

• ChemBase编号: 622344
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCC3OCCOC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1COCCO1)NC1CCCC1
• InChI: InChI=1S/C22H33N3O3/c26-22(24-19-3-1-2-4-19)17-5-7-20(8-6-17)25-11-9-18(10-12-25)23-15-21-16-27-13-14-28-21/h5-8,18-19,21,23H,1-4,9-16H2,(H,24,26)
• InChIKey: ZQZMBDZPYXWZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-cyclopentyl-4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}benzamide
• 别名: N-cyclopentyl-4-{4-[(1,4-dioxan-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): -1.2506307
• LogD (pH = 7.4): -0.3237086
• Log P: 1.9483572
• 摩尔折射率: 110.8195 cm^3
• 极化性: 42.649006 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: 1.84
• LOG S: -4.14
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6