2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 637899
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(C(=O)NCC2N(CCC2)CC)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H35N3O4/c1-3-26-12-4-5-18(26)16-25-23(28)21-15-20(30-2)8-9-22(21)31-19-10-13-27(14-11-19)24(29)17-6-7-17/h8-9,15,17-19H,3-7,10-14,16H2,1-2H3,(H,25,28)
• InChIKey: WKBKZFFMNSTCKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.707008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2784617
• LogD (pH = 7.4): 0.47068483
• Log P: 1.6067333
• 摩尔折射率: 120.0599 cm^3
• 极化性: 46.381107 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.38
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6