N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 781455
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: C1(C(=O)N(CCc2c[nH]nc2)C)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C23H34N6O/c1-27(11-6-19-15-25-26-16-19)23(30)21-5-3-10-29(18-21)22-7-12-28(13-8-22)17-20-4-2-9-24-14-20/h2,4,9,14-16,21-22H,3,5-8,10-13,17-18H2,1H3,(H,25,26)
• InChIKey: WWZRQXJGSPCEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.295625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6875865
• LogD (pH = 7.4): -1.826514
• Log P: 0.9105222
• 摩尔折射率: 120.7934 cm^3
• 极化性: 46.255474 Å^3
• 极化表面积: 68.36 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: 0.72
• LOG S: -1.51
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 7