3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase ID: 405224
• Molecular Formular: C23H30ClN3OS
• Molecular Mass: 432.0218
• Monoisotopic Mass: 431.17981128
• SMILES: N1(C(=O)CCC2CCN(Cc3sc(cc3)Cl)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(s1)CN1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H30ClN3OS/c24-22-8-7-21(29-22)18-25-12-10-19(11-13-25)6-9-23(28)27-16-14-26(15-17-27)20-4-2-1-3-5-20/h1-5,7-8,19H,6,9-18H2
• InChIKey: UGIQCBSISHXKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• Synonyms: 1-(3-{1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0912867
• LogD (pH = 7.4): 3.8681304
• Log P: 4.6824946
• Molar Refractivity: 121.1775 cm^3
• Polarizability: 46.852127 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.52
• LOG S: -4.93
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6