N-cycloheptyl-3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 460418
• Molecular Formular: C23H38N4O
• Molecular Mass: 386.57402
• Monoisotopic Mass: 386.30456186
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cnccc1)N(C)C)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccnc1
• InChI: InChI=1S/C23H38N4O/c1-26(2)22-13-15-27(17-19-8-7-14-24-16-19)18-20(22)11-12-23(28)25-21-9-5-3-4-6-10-21/h7-8,14,16,20-22H,3-6,9-13,15,17-18H2,1-2H3,(H,25,28)/t20-,22+/m0/s1
• InChIKey: HASPAQITJGRJFL-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-cycloheptyl-3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-cycloheptyl-3-[(3S*,4R*)-4-(dimethylamino)-1-(3-pyridinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1484554
• LogD (pH = 7.4): -0.2246322
• Log P: 2.432568
• Molar Refractivity: 115.5128 cm^3
• Polarizability: 45.391872 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: 1.7
• LOG S: -2.35
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6