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

• ChemBase编号: 614173
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(CC1)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCC1COc2c(O1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C28H32N4O3/c33-28(31-19-21-4-3-14-29-18-21)22-7-9-24(10-8-22)32-16-12-23(13-17-32)30-15-11-25-20-34-26-5-1-2-6-27(26)35-25/h1-10,14,18,23,25,30H,11-13,15-17,19-20H2,(H,31,33)
• InChIKey: OPAFYLFNIVEFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.607462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.55853295
• LogD (pH = 7.4): 0.09167685
• Log P: 2.740745
• 摩尔折射率: 136.6558 cm^3
• 极化性: 52.424274 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -6.19
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 8