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

• ChemBase编号: 777223
• 分子式: C21H35N3O4
• 平均质量: 393.5203
• 单一同位素质量: 393.26275662
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H35N3O4/c1-3-23-10-4-5-18(23)15-22-19(25)7-6-17-8-11-24(12-9-17)21(26)20-16(2)27-13-14-28-20/h17-18H,3-15H2,1-2H3,(H,22,25)
• InChIKey: DDAFVCJWQKOCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-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: 15.812174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9588375
• LogD (pH = 7.4): -1.298912
• Log P: 0.15478712
• 摩尔折射率: 110.4604 cm^3
• 极化性: 42.327526 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.23
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6