1-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-3-propylurea

• ChemBase ID: 461135
• Molecular Formular: C19H30ClN3O
• Molecular Mass: 351.914
• Monoisotopic Mass: 351.20774028
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)NCCC
• Canonical SMILES: CCCNC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H30ClN3O/c1-3-11-21-19(24)22(2)14-17-5-4-12-23(15-17)13-10-16-6-8-18(20)9-7-16/h6-9,17H,3-5,10-15H2,1-2H3,(H,21,24)
• InChIKey: MQMZTNPREKCXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-3-propylurea
• IUPAC Traditional name: 1-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-3-propylurea
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-N'-propylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.093609184
• LogD (pH = 7.4): 1.6479529
• Log P: 3.3326674
• Molar Refractivity: 101.448 cm^3
• Polarizability: 39.190376 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.56
• LOG S: -4.31
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5