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

• ChemBase编号: 766318
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: N1(CC(CN(C(=O)CCn2nccc2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C24H35N5O/c30-24(11-16-29-15-6-13-26-29)28(18-21-7-4-12-25-17-21)20-22-8-5-14-27(19-22)23-9-2-1-3-10-23/h4,6-7,12-13,15,17,22-23H,1-3,5,8-11,14,16,18-20H2
• InChIKey: ONNHZAKHNMOQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-3-(1H-pyrazol-1-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): -0.9350773
• LogD (pH = 7.4): 0.023943149
• Log P: 2.5915463
• 摩尔折射率: 131.0012 cm^3
• 极化性: 46.57323 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: 2.56
• LOG S: -3.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8