2-methoxy-N-(3-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 667144
• 分子式: C29H34N4O2
• 平均质量: 470.60586
• 单一同位素质量: 470.26817635
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N3CCC(CC3)c3ccncc3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C29H34N4O2/c1-35-28-8-3-2-7-27(28)29(34)31-24-5-4-6-26(21-24)33-19-13-25(14-20-33)32-17-11-23(12-18-32)22-9-15-30-16-10-22/h2-10,15-16,21,23,25H,11-14,17-20H2,1H3,(H,31,34)
• InChIKey: BEMFFRFHSVJJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(3-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 2-methoxy-N-(3-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}phenyl)benzamide
• 别名: 2-methoxy-N-{3-[4-(4-pyridinyl)-1,4'-bipiperidin-1'-yl]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.982453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58342856
• LogD (pH = 7.4): 1.9955264
• Log P: 4.095826
• 摩尔折射率: 142.5631 cm^3
• 极化性: 53.70876 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 4.02
• LOG S: -6.49
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5