3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 618786
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(C2CCN(CC2)C)CCC(Oc2cc(C(=O)NCc3ncccc3)ccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H32N4O2/c1-27-13-8-21(9-14-27)28-15-10-22(11-16-28)30-23-7-4-5-19(17-23)24(29)26-18-20-6-2-3-12-25-20/h2-7,12,17,21-22H,8-11,13-16,18H2,1H3,(H,26,29)
• InChIKey: LTVYFZJXOFUTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.435032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.465883
• LogD (pH = 7.4): -0.8861986
• Log P: 1.5317757
• 摩尔折射率: 119.332 cm^3
• 极化性: 46.22594 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.75
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6