N-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 721581
• Molecular Formular: C22H30N4OS
• Molecular Mass: 398.5648
• Monoisotopic Mass: 398.2140326
• SMILES: c1(cc(sc1)CN1CC(CNC(=O)c2cnccc2)CCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C22H30N4OS/c27-22(20-6-3-7-23-13-20)24-12-18-5-4-10-26(14-18)16-21-11-19(17-28-21)15-25-8-1-2-9-25/h3,6-7,11,13,17-18H,1-2,4-5,8-10,12,14-16H2,(H,24,27)
• InChIKey: XNKSGCMOXJRGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• Synonyms: N-[(1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3-piperidinyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4057214
• LogD (pH = 7.4): -0.02993263
• Log P: 2.3434021
• Molar Refractivity: 115.6327 cm^3
• Polarizability: 44.196903 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.31
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7