N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 364486
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: n1[nH]c(cc1CNC(=O)C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C24H35N5O/c1-19-16-22(27-26-19)17-25-24(30)21-8-5-12-29(18-21)23-10-14-28(15-11-23)13-9-20-6-3-2-4-7-20/h2-4,6-7,16,21,23H,5,8-15,17-18H2,1H3,(H,25,30)(H,26,27)
• InChIKey: AMIAABFNFJQKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.085913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2233057
• LogD (pH = 7.4): -0.82619417
• Log P: 2.185552
• 摩尔折射率: 122.6811 cm^3
• 极化性: 47.00675 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.31
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7