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

• ChemBase编号: 545014
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: N1(CC(C(=O)NCCCn2nccc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCCn1cccn1
• InChI: InChI=1S/C23H34N6O/c30-23(25-10-3-13-29-14-4-11-26-29)21-6-2-12-28(19-21)22-7-15-27(16-8-22)18-20-5-1-9-24-17-20/h1,4-5,9,11,14,17,21-22H,2-3,6-8,10,12-13,15-16,18-19H2,(H,25,30)
• InChIKey: KBSWKSRBYTXGOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.74491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.923583
• LogD (pH = 7.4): -2.0579495
• Log P: 0.6590685
• 摩尔折射率: 130.6995 cm^3
• 极化性: 46.2569 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.41
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8