3-(5-methyl-1H-pyrazol-1-yl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 336860
• 分子式: C25H38N6O
• 平均质量: 438.60882
• 单一同位素质量: 438.31070987
• SMILES: n1(nccc1C)CCC(=O)N(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)CCn1nccc1C)Cc1ccncc1
• InChI: InChI=1S/C25H38N6O/c1-21-3-13-27-31(21)18-10-25(32)30(19-22-4-11-26-12-5-22)20-23-6-16-29(17-7-23)24-8-14-28(2)15-9-24/h3-5,11-13,23-24H,6-10,14-20H2,1-2H3
• InChIKey: NOORTZRZSTVZFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-3-(5-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-(5-methyl-1H-pyrazol-1-yl)-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.217668
• LogD (pH = 7.4): -1.7828642
• Log P: 0.9770864
• 摩尔折射率: 140.6866 cm^3
• 极化性: 49.86242 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.17
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8