N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 825214
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(CC(C(=O)NCc2cn(nc2)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H32N6O/c1-26-15-19(14-25-26)13-24-22(29)20-3-2-10-28(17-20)21-6-11-27(12-7-21)16-18-4-8-23-9-5-18/h4-5,8-9,14-15,20-21H,2-3,6-7,10-13,16-17H2,1H3,(H,24,29)
• InChIKey: UREKSSAUPPECFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.511517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.147756
• LogD (pH = 7.4): -2.1926632
• Log P: 0.521861
• 摩尔折射率: 126.3577 cm^3
• 极化性: 44.330208 Å^3
• 极化表面积: 66.29 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: -0.13
• LOG S: -1.99
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6