N-[(1-ethylpyrrolidin-2-yl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 559064
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCC2N(CCC2)CC)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C23H35N3O4/c1-3-25-13-4-5-19(25)17-24-23(28)18-6-8-20(9-7-18)30-21-10-14-26(15-11-21)22(27)12-16-29-2/h6-9,19,21H,3-5,10-17H2,1-2H3,(H,24,28)
• InChIKey: GMGDAZXJOPAMQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.042703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9353994
• LogD (pH = 7.4): -0.21371324
• Log P: 1.0474995
• 摩尔折射率: 117.3503 cm^3
• 极化性: 45.28043 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.06
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7