3-acetamido-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 362874
• 分子式: C19H35N3O4
• 平均质量: 369.4989
• 单一同位素质量: 369.26275662
• SMILES: N(C(=O)CCNC(=O)C)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCNC(=O)C)CC1CCCO1
• InChI: InChI=1S/C19H35N3O4/c1-16(23)20-8-5-19(24)22(15-18-4-3-12-26-18)14-17-6-9-21(10-7-17)11-13-25-2/h17-18H,3-15H2,1-2H3,(H,20,23)
• InChIKey: NRBFJCBGSYOUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-acetamido-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: N~3~-acetyl-N~1~-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N~1~-(tetrahydro-2-furanylmethyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.9007845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6979506
• LogD (pH = 7.4): -2.033232
• Log P: -0.59218633
• 摩尔折射率: 101.3295 cm^3
• 极化性: 39.621037 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.34
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9