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

• ChemBase编号: 337333
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: C1(=C(OCCO1)C)C(=O)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H36N2O4/c1-19-25(32-14-13-30-19)26(29)28(18-24-7-4-12-31-24)17-20-8-10-27(11-9-20)23-15-21-5-2-3-6-22(21)16-23/h2-3,5-6,20,23-24H,4,7-18H2,1H3
• InChIKey: XVHRXPZUBROSAS-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}-3-methyl-N-(oxolan-2-ylmethyl)-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}-3-methyl-N-(oxolan-2-ylmethyl)-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-methyl-N-(tetrahydro-2-furanylmethyl)-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): -1.181635
• LogD (pH = 7.4): 0.08445148
• Log P: 2.2095416
• 摩尔折射率: 127.0758 cm^3
• 极化性: 48.659798 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.17
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6