N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 717012
• 分子式: C25H38N6O
• 平均质量: 438.60882
• 单一同位素质量: 438.31070987
• SMILES: c1(CN(C(=O)C2CCN(C3CCN(Cc4nc(ccc4)C)CC3)CC2)C)c([nH]nc1C)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C25H38N6O/c1-18-6-5-7-22(26-18)16-30-12-10-23(11-13-30)31-14-8-21(9-15-31)25(32)29(4)17-24-19(2)27-28-20(24)3/h5-7,21,23H,8-17H2,1-4H3,(H,27,28)
• InChIKey: VIXORLPBMYXUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.042768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0051923
• LogD (pH = 7.4): -1.3151395
• Log P: 1.0097271
• 摩尔折射率: 130.0029 cm^3
• 极化性: 49.70269 Å^3
• 极化表面积: 68.36 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.17
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6