6-amino-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 440511
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)CCOC)c1cnc(cc1)N
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc(nc1)N)CC1CCCO1
• InChI: InChI=1S/C20H32N4O3/c1-26-12-10-23-8-6-16(7-9-23)14-24(15-18-3-2-11-27-18)20(25)17-4-5-19(21)22-13-17/h4-5,13,16,18H,2-3,6-12,14-15H2,1H3,(H2,21,22)
• InChIKey: VYJYNBRXKPPMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-amino-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6122463
• LogD (pH = 7.4): -0.7658654
• Log P: 0.6781178
• 摩尔折射率: 107.3541 cm^3
• 极化性: 40.651283 Å^3
• 极化表面积: 80.92 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: 1
• Log P: 0.3
• LOG S: -3.51
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 8