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

• ChemBase编号: 560999
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C25H35N3O4/c1-19-24(32-16-15-31-19)25(30)28-13-9-20(10-14-28)7-8-23(29)26-22-11-12-27(18-22)17-21-5-3-2-4-6-21/h2-6,20,22H,7-18H2,1H3,(H,26,29)
• InChIKey: FRUFXPVAZYVYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-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: 15.639745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6965947
• LogD (pH = 7.4): 0.07603222
• Log P: 1.0050896
• 摩尔折射率: 125.6798 cm^3
• 极化性: 48.220726 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: 2.86
• LOG S: -4.52
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7