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

• ChemBase编号: 582983
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C1(=C(OCCO1)C)C(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)C1=C(C)OCCO1)C
• InChI: InChI=1S/C22H32N2O4/c1-17-21(28-15-14-27-17)22(25)23(2)16-18-8-11-24(12-9-18)13-10-19-6-4-5-7-20(19)26-3/h4-7,18H,8-16H2,1-3H3
• InChIKey: PCBCKJCNYZMYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,3-dimethyl-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): -1.5781622
• LogD (pH = 7.4): 0.08289838
• Log P: 1.5336258
• 摩尔折射率: 112.3045 cm^3
• 极化性: 42.814655 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: 3.25
• LOG S: -3.17
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6