N'1-(2-methoxyethyl)-N'1-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 628063
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)(CC1)C(=O)N
• Canonical SMILES: COCCN(C(=O)C1(CC1)C(=O)N)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H33N3O4/c1-28-14-13-25(21(27)22(9-10-22)20(23)26)15-17-7-11-24(12-8-17)16-18-5-3-4-6-19(18)29-2/h3-6,17H,7-16H2,1-2H3,(H2,23,26)
• InChIKey: HGCSWGCBJVOCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-(2-methoxyethyl)-N'1-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-(2-methoxyethyl)-N'1-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N~1~-(2-methoxyethyl)-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 16.080729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6488467
• LogD (pH = 7.4): 0.1159042
• Log P: 1.1448575
• 摩尔折射率: 112.0873 cm^3
• 极化性: 43.655064 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.23
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 8