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

• ChemBase编号: 727921
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(c1c(cco1)C)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1occc1C)CC1CCCO1
• InChI: InChI=1S/C25H34N2O3/c1-19-6-3-4-7-22(19)17-26-12-9-21(10-13-26)16-27(18-23-8-5-14-29-23)25(28)24-20(2)11-15-30-24/h3-4,6-7,11,15,21,23H,5,8-10,12-14,16-18H2,1-2H3
• InChIKey: FYFXPPDSFCSODK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: 3-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6963427
• LogD (pH = 7.4): 2.180596
• Log P: 3.9887967
• 摩尔折射率: 120.5395 cm^3
• 极化性: 46.011124 Å^3
• 极化表面积: 45.92 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: 4.07
• LOG S: -3.79
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7