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

• ChemBase编号: 552105
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: C1(=C(OCCO1)C)C(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)C1=C(C)OCCO1)CCN(C)C
• InChI: InChI=1S/C24H37N3O4/c1-19-23(31-15-14-30-19)24(28)27(13-12-25(2)3)17-20-8-7-11-26(16-20)18-21-9-5-6-10-22(21)29-4/h5-6,9-10,20H,7-8,11-18H2,1-4H3
• InChIKey: KBSHPOPFJGYKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.3873887
• LogD (pH = 7.4): -0.87378514
• Log P: 1.3051659
• 摩尔折射率: 125.4698 cm^3
• 极化性: 48.09695 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.12
• LOG S: -1.44
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7