N'1-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'1-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide

• ChemBase编号: 583430
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: C1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H35N3O3/c1-18-5-2-3-6-20(18)16-26-12-8-19(9-13-26)15-27(17-21-7-4-14-30-21)23(29)24(10-11-24)22(25)28/h2-3,5-6,19,21H,4,7-17H2,1H3,(H2,25,28)
• InChIKey: BUCNMGAWLNKXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'1-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'1-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N~1~-(tetrahydro-2-furanylmethyl)-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.073053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0109392
• LogD (pH = 7.4): 0.47331408
• Log P: 2.2815146
• 摩尔折射率: 117.8765 cm^3
• 极化性: 45.84703 Å^3

Provided by Chembridge

• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.13