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

• ChemBase编号: 715434
• 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(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(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)16-19-9-12-24(13-10-19)11-8-18-4-6-20(26-3)7-5-18/h4-7,19H,8-16H2,1-3H3
• InChIKey: SBDHDIXSMHMHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,3-dimethyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-({1-[2-(4-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): -1.7002641
• LogD (pH = 7.4): -0.14016795
• Log P: 1.5336258
• 摩尔折射率: 112.3045 cm^3
• 极化性: 42.81315 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: -3.01
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6