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

• ChemBase编号: 665268
• 分子式: C29H34N4O2
• 平均质量: 470.60586
• 单一同位素质量: 470.26817635
• SMILES: N1(C(c2ncccc2)CCCC1)C1CCN(c2cc(NC(=O)c3c(OC)cccc3)ccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C29H34N4O2/c1-35-28-14-3-2-11-25(28)29(34)31-22-9-8-10-24(21-22)32-19-15-23(16-20-32)33-18-7-5-13-27(33)26-12-4-6-17-30-26/h2-4,6,8-12,14,17,21,23,27H,5,7,13,15-16,18-20H2,1H3,(H,31,34)
• InChIKey: ATKIUZPHGJYWON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8165759
• LogD (pH = 7.4): 3.5689218
• Log P: 4.6929045
• 摩尔折射率: 141.7552 cm^3
• 极化性: 53.78607 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: 4.17
• LOG S: -6.39
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5