N-cyclopropyl-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 795306
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C17H26N2O4/c1-12-16(23-11-10-22-12)17(21)19-8-6-13(7-9-19)2-5-15(20)18-14-3-4-14/h13-14H,2-11H2,1H3,(H,18,20)
• InChIKey: ZVHPBUAHEGKHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.547372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22066589
• LogD (pH = 7.4): -0.22066535
• Log P: -0.22066535
• 摩尔折射率: 87.6927 cm^3
• 极化性: 33.45799 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -3.59
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5