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

• ChemBase编号: 468213
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: C1(C(=O)N(CCn2nccc2)C)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)N(CCn1cccn1)C
• InChI: InChI=1S/C23H34N6O/c1-26(15-16-29-12-4-10-25-29)23(30)21-6-3-11-28(19-21)22-7-13-27(14-8-22)18-20-5-2-9-24-17-20/h2,4-5,9-10,12,17,21-22H,3,6-8,11,13-16,18-19H2,1H3
• InChIKey: JTNIPBAWRZCNFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(pyrazol-1-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1'-(pyridin-3-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): -3.7753158
• LogD (pH = 7.4): -1.9142511
• Log P: 0.82278484
• 摩尔折射率: 130.7308 cm^3
• 极化性: 46.256844 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 0.69
• LOG S: -1.48
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 7