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

• ChemBase编号: 455594
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: C1(=C(OCCO1)C)C(=O)N(CC1CCN(C2Cc3c(C2)cccc3)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN(C(=O)C1=C(C)OCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H39N3O3/c1-20-25(32-16-15-31-20)26(30)29(12-6-11-27(2)3)19-21-9-13-28(14-10-21)24-17-22-7-4-5-8-23(22)18-24/h4-5,7-8,21,24H,6,9-19H2,1-3H3
• InChIKey: COMKXFZXJZYBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-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): -4.84534
• LogD (pH = 7.4): -2.1478064
• Log P: 1.8695569
• 摩尔折射率: 131.7056 cm^3
• 极化性: 50.22362 Å^3
• 极化表面积: 45.25 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: 3.74
• LOG S: -2.88
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7