1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 465642
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ccc(nn1)C)NCCc1ccccc1
• InChI: InChI=1S/C24H33N5O/c1-19-9-10-23(27-26-19)28-16-12-22(13-17-28)29-15-5-8-21(18-29)24(30)25-14-11-20-6-3-2-4-7-20/h2-4,6-7,9-10,21-22H,5,8,11-18H2,1H3,(H,25,30)
• InChIKey: SHFWCUGPJGFVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(6-methylpyridazin-3-yl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.745044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.119099
• LogD (pH = 7.4): 0.16776276
• Log P: 2.295367
• 摩尔折射率: 122.8635 cm^3
• 极化性: 46.26254 Å^3
• 极化表面积: 61.36 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: 2.22
• LOG S: -4.07
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6