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

• ChemBase编号: 645837
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cccnc1OC)CC1CCCO1
• InChI: InChI=1S/C21H33N3O4/c1-26-14-12-23-10-7-17(8-11-23)15-24(16-18-5-4-13-28-18)21(25)19-6-3-9-22-20(19)27-2/h3,6,9,17-18H,4-5,7-8,10-16H2,1-2H3
• InChIKey: PSOCASUWELGLRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7564553
• LogD (pH = 7.4): -0.091673985
• Log P: 1.3493725
• 摩尔折射率: 109.1169 cm^3
• 极化性: 42.040215 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.84
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7