N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 699180
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: N(C(=O)CCn1nccc1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCn1cccn1
• InChI: InChI=1S/C26H33N5O/c1-22-6-2-3-8-25(22)21-29-15-9-23(10-16-29)19-30(20-24-7-4-12-27-18-24)26(32)11-17-31-14-5-13-28-31/h2-8,12-14,18,23H,9-11,15-17,19-21H2,1H3
• InChIKey: GPQHZWVRYQCUTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-{[1-(2-methylbenzyl)-4-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): -0.3762499
• LogD (pH = 7.4): 1.1794015
• Log P: 2.9886136
• 摩尔折射率: 139.7396 cm^3
• 极化性: 49.459743 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.48
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9