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

• ChemBase编号: 435235
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: N(C(=O)c1[nH]ccc1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1[nH]ccc1)Cc1cccnc1
• InChI: InChI=1S/C25H30N4O/c1-20-6-2-3-8-23(20)19-28-14-10-21(11-15-28)17-29(18-22-7-4-12-26-16-22)25(30)24-9-5-13-27-24/h2-9,12-13,16,21,27H,10-11,14-15,17-19H2,1H3
• InChIKey: DDPUOKIPOJRNTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.752462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13850869
• LogD (pH = 7.4): 1.6940154
• Log P: 3.5032256
• 摩尔折射率: 121.9447 cm^3
• 极化性: 46.469772 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7