2,6-dimethoxy-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 736205
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)N(CC2CCN(Cc3oc(cc3)C)CC2)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H29N3O4/c1-15-5-6-17(28-15)14-24-11-9-16(10-12-24)13-23(2)21(25)18-7-8-19(26-3)22-20(18)27-4/h5-8,16H,9-14H2,1-4H3
• InChIKey: IZEMLABDDJMVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43316463
• LogD (pH = 7.4): 1.3260937
• Log P: 2.3988264
• 摩尔折射率: 108.7486 cm^3
• 极化性: 41.081005 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.78
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7