N-methyl-1-[2-(1H-pyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 368990
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ccccc1n1cccn1)CCc1ccccn1
• InChI: InChI=1S/C23H27N5O/c1-26(17-12-19-8-4-5-13-24-19)20-9-6-15-27(18-20)23(29)21-10-2-3-11-22(21)28-16-7-14-25-28/h2-5,7-8,10-11,13-14,16,20H,6,9,12,15,17-18H2,1H3
• InChIKey: QXIOVZZAHACGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(1H-pyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-[2-(pyrazol-1-yl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: N-methyl-1-[2-(1H-pyrazol-1-yl)benzoyl]-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23527634
• LogD (pH = 7.4): 1.5184377
• Log P: 2.666551
• 摩尔折射率: 115.1547 cm^3
• 极化性: 44.40208 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.67
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6