N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(4-hydroxypiperidin-1-yl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 521609
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C(=O)(c1cnc(N2CCC(CC2)O)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H25N3O4/c1-23(13-17-14-27-18-4-2-3-5-19(18)28-17)21(26)15-6-7-20(22-12-15)24-10-8-16(25)9-11-24/h2-7,12,16-17,25H,8-11,13-14H2,1H3
• InChIKey: RPXPACDCJFWYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(4-hydroxypiperidin-1-yl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(4-hydroxypiperidin-1-yl)-N-methylpyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(4-hydroxypiperidin-1-yl)-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3615202
• LogD (pH = 7.4): 1.4475238
• Log P: 1.4487473
• 摩尔折射率: 105.9559 cm^3
• 极化性: 40.110603 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.81
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4