N-{4-[4-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 842477
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN(C(C)C)C)OC)CC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)C)CN(C(C)C)C
• InChI: InChI=1S/C26H35N3O4/c1-18(2)28(4)17-20-6-11-24(32-5)25(16-20)33-23-12-14-29(15-13-23)26(31)21-7-9-22(10-8-21)27-19(3)30/h6-11,16,18,23H,12-15,17H2,1-5H3,(H,27,30)
• InChIKey: XOUDKBVLAZIHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(2-methoxy-5-{[methyl(propan-2-yl)amino]methyl}phenoxy)piperidine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-[4-(5-{[isopropyl(methyl)amino]methyl}-2-methoxyphenoxy)piperidine-1-carbonyl]phenyl}acetamide
• 别名: N-(4-{[4-(5-{[isopropyl(methyl)amino]methyl}-2-methoxyphenoxy)-1-piperidinyl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.757161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54921937
• LogD (pH = 7.4): 0.97045153
• Log P: 2.7182684
• 摩尔折射率: 131.9503 cm^3
• 极化性: 50.037716 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.43
• LOG S: -4.27
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6