3-(1-methylpiperidin-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 403284
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: c1(N2CCN(C(=O)CCC3CN(CCC3)C)CCC2)ncccn1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H29N5O/c1-21-10-2-5-16(15-21)6-7-17(24)22-11-4-12-23(14-13-22)18-19-8-3-9-20-18/h3,8-9,16H,2,4-7,10-15H2,1H3
• InChIKey: BVHDBFXTFVDSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1-methylpiperidin-3-yl)-1-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-[3-(1-methyl-3-piperidinyl)propanoyl]-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0775752
• LogD (pH = 7.4): -0.5263556
• Log P: 1.1682887
• Molar Refractivity: 97.109 cm^3
• Polarizability: 36.738346 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.32
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4