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

• ChemBase编号: 507872
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: N1(CC(C(=O)NCc2cn(nc2)CC)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H34N6O/c1-2-29-17-20(15-26-29)14-25-23(30)21-6-4-10-28(18-21)22-7-11-27(12-8-22)16-19-5-3-9-24-13-19/h3,5,9,13,15,17,21-22H,2,4,6-8,10-12,14,16,18H2,1H3,(H,25,30)
• InChIKey: CZTPZQUGKDPKAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.538965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7015414
• LogD (pH = 7.4): -1.8073595
• Log P: 0.87866896
• 摩尔折射率: 131.1063 cm^3
• 极化性: 46.172386 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.24
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7