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

• ChemBase编号: 820268
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C23H34N6O/c1-26(15-20-14-25-27(2)16-20)23(30)21-4-3-11-29(18-21)22-7-12-28(13-8-22)17-19-5-9-24-10-6-19/h5-6,9-10,14,16,21-22H,3-4,7-8,11-13,15,17-18H2,1-2H3
• InChIKey: YGTQRBMYAVGRQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.939908
• LogD (pH = 7.4): -1.9898226
• Log P: 0.7455371
• 摩尔折射率: 131.2544 cm^3
• 极化性: 46.172256 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 0.15
• LOG S: -2.33
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6