N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 524046
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C(=O)(N[C@H](c1ncccc1C)C)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C21H27N3O/c1-15-5-4-10-23-20(15)16(2)24-21(25)19-7-3-6-18(14-19)13-17-8-11-22-12-9-17/h3-7,10,14,16-17,22H,8-9,11-13H2,1-2H3,(H,24,25)/t16-/m0/s1
• InChIKey: PHGQWOXJUSGLKE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.011858288
• LogD (pH = 7.4): 0.4923577
• Log P: 3.267654
• Molar Refractivity: 101.5237 cm^3
• Polarizability: 39.08248 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -2.9
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5