N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 585257
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)C
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C24H35N5O/c1-27-17-22(16-26-27)8-9-24(30)29(19-21-5-4-12-25-15-21)18-20-10-13-28(14-11-20)23-6-2-3-7-23/h4-5,12,15-17,20,23H,2-3,6-11,13-14,18-19H2,1H3
• InChIKey: JZEMFVLRONSBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-3-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(1-methyl-1H-pyrazol-4-yl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0541992
• LogD (pH = 7.4): -0.028848056
• Log P: 2.4727418
• 摩尔折射率: 131.6236 cm^3
• 极化性: 46.490486 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.34
• LOG S: -3.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8