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

• ChemBase编号: 315681
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: C1(=C(OCCO1)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1=C(C)OCCO1)CC(C)C
• InChI: InChI=1S/C24H36N2O4/c1-18(2)15-26(24(27)23-19(3)29-13-14-30-23)16-20-9-11-25(12-10-20)17-21-7-5-6-8-22(21)28-4/h5-8,18,20H,9-17H2,1-4H3
• InChIKey: MNOCBCRFVNXTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(2-methylpropyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-3-methyl-N-(2-methylpropyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-3-methyl-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): -0.3044384
• LogD (pH = 7.4): 1.4603145
• Log P: 2.4892678
• 摩尔折射率: 121.2937 cm^3
• 极化性: 46.569603 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.4
• LOG S: -2.91
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6