N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 757555
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: N1(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CCC(CC1)NCCc1ncccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCCc1ccccn1
• InChI: InChI=1S/C29H36N4O2/c1-35-28-8-3-2-6-24(28)13-18-32-29(34)22-23-9-11-27(12-10-23)33-20-15-26(16-21-33)31-19-14-25-7-4-5-17-30-25/h2-12,17,26,31H,13-16,18-22H2,1H3,(H,32,34)
• InChIKey: OWUQCLZXOVGUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23000719
• LogD (pH = 7.4): 1.0809568
• Log P: 3.460278
• 摩尔折射率: 141.1332 cm^3
• 极化性: 54.47679 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -6.34
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10