N-cyclopropyl-3-[1-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)piperidin-4-yl]propanamide

• ChemBase编号: 590030
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(Cc2cc(OCCN(C)C)ccc2)CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: CN(CCOc1cccc(c1)CN1CCC(CC1)CCC(=O)NC1CC1)C
• InChI: InChI=1S/C22H35N3O2/c1-24(2)14-15-27-21-5-3-4-19(16-21)17-25-12-10-18(11-13-25)6-9-22(26)23-20-7-8-20/h3-5,16,18,20H,6-15,17H2,1-2H3,(H,23,26)
• InChIKey: VCUVOVTXFBZFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-(1-{3-[2-(dimethylamino)ethoxy]benzyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.8298435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8637064
• LogD (pH = 7.4): -0.5522277
• Log P: 2.3641946
• 摩尔折射率: 110.5711 cm^3
• 极化性: 43.276516 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.58
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9