3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 517849
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: C1(=C(OCCO1)C)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H36N2O4/c1-19-6-3-4-7-22(19)17-26-11-9-21(10-12-26)16-27(18-23-8-5-13-30-23)25(28)24-20(2)29-14-15-31-24/h3-4,6-7,21,23H,5,8-18H2,1-2H3
• InChIKey: LWFCDBKSHUCNGD-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)-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: 3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: 3-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.95780885
• LogD (pH = 7.4): 0.5264456
• Log P: 2.3346462
• 摩尔折射率: 124.3822 cm^3
• 极化性: 47.622715 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.35
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7