N-cyclopropyl-2-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)oxy]-4-methoxybenzamide

• ChemBase ID: 863171
• Molecular Formular: C22H30N4O3S
• Molecular Mass: 430.5636
• Monoisotopic Mass: 430.20386184
• SMILES: c1(ncc(s1)CN1CCC(Oc2c(C(=O)NC3CC3)ccc(c2)OC)CC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cnc(s1)N(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C22H30N4O3S/c1-25(2)22-23-13-18(30-22)14-26-10-8-16(9-11-26)29-20-12-17(28-3)6-7-19(20)21(27)24-15-4-5-15/h6-7,12-13,15-16H,4-5,8-11,14H2,1-3H3,(H,24,27)
• InChIKey: QDBWFUGKRKNYJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)oxy]-4-methoxybenzamide
• IUPAC Traditional name: N-cyclopropyl-2-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-cyclopropyl-2-[(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335772
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.38982514
• LogD (pH = 7.4): 2.0832157
• Log P: 2.5325894
• Molar Refractivity: 119.1288 cm^3
• Polarizability: 45.20852 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -4.83
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 6