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

• ChemBase编号: 370556
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: N1(CC(C(=O)NCCn2ncc(c2)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCn1ncc(c1)C
• InChI: InChI=1S/C23H34N6O/c1-19-14-26-29(16-19)13-9-25-23(30)21-5-3-10-28(18-21)22-6-11-27(12-7-22)17-20-4-2-8-24-15-20/h2,4,8,14-16,21-22H,3,5-7,9-13,17-18H2,1H3,(H,25,30)
• InChIKey: LOTQCNDKXSRZIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.700895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4701061
• LogD (pH = 7.4): -1.6044873
• Log P: 1.1125301
• 摩尔折射率: 130.8753 cm^3
• 极化性: 46.17886 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: 0.84
• LOG S: -1.61
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7