N-cyclopropyl-3-[1-({3-[3-(dimethylamino)propoxy]phenyl}methyl)piperidin-3-yl]propanamide

• ChemBase编号: 773544
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(Cc2cc(OCCCN(C)C)ccc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: CN(CCCOc1cccc(c1)CN1CCCC(C1)CCC(=O)NC1CC1)C
• InChI: InChI=1S/C23H37N3O2/c1-25(2)13-5-15-28-22-8-3-6-20(16-22)18-26-14-4-7-19(17-26)9-12-23(27)24-21-10-11-21/h3,6,8,16,19,21H,4-5,7,9-15,17-18H2,1-2H3,(H,24,27)
• InChIKey: LMLNCEFVAGSUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-({3-[3-(dimethylamino)propoxy]phenyl}methyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-({3-[3-(dimethylamino)propoxy]phenyl}methyl)piperidin-3-yl]propanamide
• 别名: N-cyclopropyl-3-(1-{3-[3-(dimethylamino)propoxy]benzyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.784758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8436255
• LogD (pH = 7.4): -0.68631107
• Log P: 2.502108
• 摩尔折射率: 115.3595 cm^3
• 极化性: 45.120567 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.98
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10