N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase ID: 693720
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(c1c(c(NCc2ncccc2)ccc1)C)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)c1cccc(c1C)NCc1ccccn1)C
• InChI: InChI=1S/C22H30N4O/c1-17-20(22(27)26(3)16-19-10-5-7-14-25(19)2)11-8-12-21(17)24-15-18-9-4-6-13-23-18/h4,6,8-9,11-13,19,24H,5,7,10,14-16H2,1-3H3
• InChIKey: CSNZTCJILPMZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• Synonyms: N,2-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.74053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10305984
• LogD (pH = 7.4): 1.6663246
• Log P: 2.774488
• Molar Refractivity: 111.9296 cm^3
• Polarizability: 42.137585 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.08
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6