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

• ChemBase编号: 562275
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N(C(=O)c1occc1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccco1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H29N3O2/c1-20-6-2-3-8-23(20)19-27-13-10-21(11-14-27)17-28(18-22-7-4-12-26-16-22)25(29)24-9-5-15-30-24/h2-9,12,15-16,21H,10-11,13-14,17-19H2,1H3
• InChIKey: ATSNNFUYARFKBH-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)furan-2-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)furan-2-carboxamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19887054
• LogD (pH = 7.4): 1.754377
• Log P: 3.563587
• 摩尔折射率: 119.6993 cm^3
• 极化性: 45.6151 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.4
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7