N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 563435
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc(CC3CCNCC3)ccc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C19H29N3O2/c1-22-12-17(11-18(22)13-23)21-19(24)16-4-2-3-15(10-16)9-14-5-7-20-8-6-14/h2-4,10,14,17-18,20,23H,5-9,11-13H2,1H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: GXSIBXGUTFMYKH-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.816757
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.6665463
• LogD (pH = 7.4): -2.4598925
• Log P: 0.9337072
• Molar Refractivity: 96.6033 cm^3
• Polarizability: 37.394825 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.39
• LOG S: -2.8
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5