N-(4-{4-[(1,4-dioxan-2-ylmethyl)(methyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide

• ChemBase编号: 572793
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(N(CC2OCCOC2)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N(CC1OCCOC1)C)CCCCc1ccccc1
• InChI: InChI=1S/C28H39N3O3/c1-30(21-27-22-33-19-20-34-27)25-15-17-31(18-16-25)26-13-11-24(12-14-26)29-28(32)10-6-5-9-23-7-3-2-4-8-23/h2-4,7-8,11-14,25,27H,5-6,9-10,15-22H2,1H3,(H,29,32)
• InChIKey: VGMQEYUUADZHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(1,4-dioxan-2-ylmethyl)(methyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• IUPAC传统名: N-(4-{4-[(1,4-dioxan-2-ylmethyl)(methyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• 别名: N-(4-{4-[(1,4-dioxan-2-ylmethyl)(methyl)amino]-1-piperidinyl}phenyl)-5-phenylpentanamide

理论计算性质

JChem

• Acid pKa: 15.799843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0217937
• LogD (pH = 7.4): 2.5244765
• Log P: 4.308143
• 摩尔折射率: 139.1138 cm^3
• 极化性: 53.105007 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.6
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10