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

• ChemBase编号: 476537
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: N(C(=O)CCc1nccnc1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCc1cnccn1
• InChI: InChI=1S/C27H33N5O/c1-22-5-2-3-7-25(22)21-31-15-10-23(11-16-31)19-32(20-24-6-4-12-28-17-24)27(33)9-8-26-18-29-13-14-30-26/h2-7,12-14,17-18,23H,8-11,15-16,19-21H2,1H3
• InChIKey: BICPSWOPPKBSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(pyrazin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-3-(pyrazin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-3-(2-pyrazinyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99808764
• LogD (pH = 7.4): 0.55743515
• Log P: 2.3666456
• 摩尔折射率: 131.2232 cm^3
• 极化性: 50.85987 Å^3
• 极化表面积: 62.22 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: 2.03
• LOG S: -3.21
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 9