3-({4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 572236
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O3/c1-16-20(27-12-11-26-16)21(25)24-10-6-19(15-24)18-4-8-23(9-5-18)14-17-3-2-7-22-13-17/h2-3,7,13,18-19H,4-6,8-12,14-15H2,1H3
• InChIKey: BVDBYWROCIVXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-[(4-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5193152
• LogD (pH = 7.4): -0.7902847
• Log P: 0.44301832
• Molar Refractivity: 106.3474 cm^3
• Polarizability: 40.5858 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.06
• LOG S: -2.99
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4